Molecule SMILES: CC1NC(=O)C1C(C)=O
Rotational constants A, B, C (GHz): 2.01207, 1.71296, 1.02053
Dipole moment mu (Debye): 2.7824
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1174.858
Zero-point vibrational energy (Hartree): 0.145565
Internal energy at 0 K (Hartree): -439.133688
Internal energy at 298.15 K (Hartree): -439.124213
Enthalpy at 298.15 K (Hartree): -439.123268
Free energy at 298.15 K (Hartree): -439.168708
Heat capacity at 298.15 K (cal/mol K): 33.972
Atomization energy at 0 K (kcal/mol): -1780.6069882201
Atomization energy at 298.15 K (kcal/mol): -1790.659054891
Atomization enthalpy at 298.15 K (kcal/mol): -1800.734339395
Atomization free energy at 298.15 K (kcal/mol): -1659.448805518