Molecule SMILES: O=CC1CC2NC1C2=O
Rotational constants A, B, C (GHz): 2.87555, 1.35943, 1.16652
Dipole moment mu (Debye): 3.2701
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1065.6822
Zero-point vibrational energy (Hartree): 0.124913
Internal energy at 0 K (Hartree): -437.872097
Internal energy at 298.15 K (Hartree): -437.864624
Enthalpy at 298.15 K (Hartree): -437.863679
Free energy at 298.15 K (Hartree): -437.904599
Heat capacity at 298.15 K (cal/mol K): 28.117
Atomization energy at 0 K (kcal/mol): -1616.798901315
Atomization energy at 298.15 K (kcal/mol): -1626.3301355161
Atomization enthalpy at 298.15 K (kcal/mol): -1635.21942801
Atomization free energy at 298.15 K (kcal/mol): -1507.431612723