Molecule SMILES: CC#CC(O)CNC=O
Rotational constants A, B, C (GHz): 3.45154, 0.65772, 0.56985
Dipole moment mu (Debye): 4.1079
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1906.4443
Zero-point vibrational energy (Hartree): 0.145181
Internal energy at 0 K (Hartree): -439.083395
Internal energy at 298.15 K (Hartree): -439.072618
Enthalpy at 298.15 K (Hartree): -439.071674
Free energy at 298.15 K (Hartree): -439.122355
Heat capacity at 298.15 K (cal/mol K): 36.108
Atomization energy at 0 K (kcal/mol): -1749.0476780831
Atomization energy at 298.15 K (kcal/mol): -1758.282728036
Atomization enthalpy at 298.15 K (kcal/mol): -1768.358640049
Atomization free energy at 298.15 K (kcal/mol): -1630.3618808411