Molecule SMILES: CC1(C=O)C2N1CC2=O
Rotational constants A, B, C (GHz): 3.8825, 1.08587, 1.06801
Dipole moment mu (Debye): 1.2913
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1151.085
Zero-point vibrational energy (Hartree): 0.121927
Internal energy at 0 K (Hartree): -437.863009
Internal energy at 298.15 K (Hartree): -437.854644
Enthalpy at 298.15 K (Hartree): -437.853699
Free energy at 298.15 K (Hartree): -437.896208
Heat capacity at 298.15 K (cal/mol K): 30.705
Atomization energy at 0 K (kcal/mol): -1611.096099523
Atomization energy at 298.15 K (kcal/mol): -1620.067595696
Atomization enthalpy at 298.15 K (kcal/mol): -1628.95688819
Atomization free energy at 298.15 K (kcal/mol): -1502.166184704