Molecule SMILES: [O-]C(=O)C1CC([NH2+]1)C#C
Rotational constants A, B, C (GHz): 4.85624, 0.88028, 0.82291
Dipole moment mu (Debye): 4.8489
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1356.6924
Zero-point vibrational energy (Hartree): 0.124231
Internal energy at 0 K (Hartree): -437.863907
Internal energy at 298.15 K (Hartree): -437.855475
Enthalpy at 298.15 K (Hartree): -437.854531
Free energy at 298.15 K (Hartree): -437.897861
Heat capacity at 298.15 K (cal/mol K): 30.871
Atomization energy at 0 K (kcal/mol): -1611.6596026051
Atomization energy at 298.15 K (kcal/mol): -1620.5890556751
Atomization enthalpy at 298.15 K (kcal/mol): -1629.478975678
Atomization free energy at 298.15 K (kcal/mol): -1503.203457081