Molecule SMILES: CC1N2C(=O)CC12C=O
Rotational constants A, B, C (GHz): 2.62996, 1.39876, 1.09117
Dipole moment mu (Debye): 3.5336
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1113.6196
Zero-point vibrational energy (Hartree): 0.122192
Internal energy at 0 K (Hartree): -437.878461
Internal energy at 298.15 K (Hartree): -437.870052
Enthalpy at 298.15 K (Hartree): -437.869108
Free energy at 298.15 K (Hartree): -437.911658
Heat capacity at 298.15 K (cal/mol K): 30.763
Atomization energy at 0 K (kcal/mol): -1620.7923685911
Atomization energy at 298.15 K (kcal/mol): -1629.736254368
Atomization enthalpy at 298.15 K (kcal/mol): -1638.626174371
Atomization free energy at 298.15 K (kcal/mol): -1511.861198754