Molecule SMILES: C[NH2+]C(CC#C)C([O-])=O
Rotational constants A, B, C (GHz): 2.30965, 1.14115, 0.85971
Dipole moment mu (Debye): 4.6931
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1351.4979
Zero-point vibrational energy (Hartree): 0.145997
Internal energy at 0 K (Hartree): -439.080188
Internal energy at 298.15 K (Hartree): -439.070359
Enthalpy at 298.15 K (Hartree): -439.069414
Free energy at 298.15 K (Hartree): -439.115586
Heat capacity at 298.15 K (cal/mol K): 35.031
Atomization energy at 0 K (kcal/mol): -1747.0352567201
Atomization energy at 298.15 K (kcal/mol): -1756.8651852051
Atomization enthalpy at 298.15 K (kcal/mol): -1766.940469709
Atomization free energy at 298.15 K (kcal/mol): -1626.1142724201