Molecule SMILES: CC1(N)CN(C=O)C1=O
Rotational constants A, B, C (GHz): 3.1159, 1.1483, 1.02183
Dipole moment mu (Debye): 4.6296
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1209.8831
Zero-point vibrational energy (Hartree): 0.134843
Internal energy at 0 K (Hartree): -455.180946
Internal energy at 298.15 K (Hartree): -455.171651
Enthalpy at 298.15 K (Hartree): -455.170707
Free energy at 298.15 K (Hartree): -455.215204
Heat capacity at 298.15 K (cal/mol K): 33.124
Atomization energy at 0 K (kcal/mol): -1661.657637198
Atomization energy at 298.15 K (kcal/mol): -1670.933475236
Atomization enthalpy at 298.15 K (kcal/mol): -1680.416391244
Atomization free energy at 298.15 K (kcal/mol): -1546.398666605