Molecule SMILES: O=CCC1C2NC1C2=O
Rotational constants A, B, C (GHz): 4.85376, 0.84847, 0.81381
Dipole moment mu (Debye): 1.8902
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1372.1605
Zero-point vibrational energy (Hartree): 0.123342
Internal energy at 0 K (Hartree): -437.830045
Internal energy at 298.15 K (Hartree): -437.821987
Enthalpy at 298.15 K (Hartree): -437.821043
Free energy at 298.15 K (Hartree): -437.863874
Heat capacity at 298.15 K (cal/mol K): 29.077
Atomization energy at 0 K (kcal/mol): -1590.410892847
Atomization energy at 298.15 K (kcal/mol): -1599.575034283
Atomization enthalpy at 298.15 K (kcal/mol): -1608.464954286
Atomization free energy at 298.15 K (kcal/mol): -1481.8763086981