Molecule SMILES: C[NH2+]CCC#CC([O-])=O
Rotational constants A, B, C (GHz): 2.63475, 0.9272, 0.70528
Dipole moment mu (Debye): 7.1199
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1564.2314
Zero-point vibrational energy (Hartree): 0.146735
Internal energy at 0 K (Hartree): -439.074002
Internal energy at 298.15 K (Hartree): -439.064018
Enthalpy at 298.15 K (Hartree): -439.063074
Free energy at 298.15 K (Hartree): -439.111494
Heat capacity at 298.15 K (cal/mol K): 34.324
Atomization energy at 0 K (kcal/mol): -1743.1534860461
Atomization energy at 298.15 K (kcal/mol): -1752.8861506361
Atomization enthalpy at 298.15 K (kcal/mol): -1762.962062649
Atomization free energy at 298.15 K (kcal/mol): -1623.5465055921