Molecule SMILES: C[NH2+]C(C#C)C([O-])=O
Rotational constants A, B, C (GHz): 2.43381, 1.88031, 1.12359
Dipole moment mu (Debye): 5.009
Isotropic polarizability alpha (Bohr^3): 63.52
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1025.1517
Zero-point vibrational energy (Hartree): 0.117436
Internal energy at 0 K (Hartree): -399.785269
Internal energy at 298.15 K (Hartree): -399.776731
Enthalpy at 298.15 K (Hartree): -399.775787
Free energy at 298.15 K (Hartree): -399.818738
Heat capacity at 298.15 K (cal/mol K): 30.251
Atomization energy at 0 K (kcal/mol): -1466.1616008111
Atomization energy at 298.15 K (kcal/mol): -1474.1353576741
Atomization enthalpy at 298.15 K (kcal/mol): -1482.432909181
Atomization free energy at 298.15 K (kcal/mol): -1366.5282318271