Molecule SMILES: CC12OC1C1(NC21)C=O
Rotational constants A, B, C (GHz): 3.24281, 1.27194, 1.16662
Dipole moment mu (Debye): 3.3595
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1096.5921
Zero-point vibrational energy (Hartree): 0.121702
Internal energy at 0 K (Hartree): -437.798801
Internal energy at 298.15 K (Hartree): -437.790799
Enthalpy at 298.15 K (Hartree): -437.789855
Free energy at 298.15 K (Hartree): -437.831311
Heat capacity at 298.15 K (cal/mol K): 30.321
Atomization energy at 0 K (kcal/mol): -1570.8050016511
Atomization energy at 298.15 K (kcal/mol): -1580.004283591
Atomization enthalpy at 298.15 K (kcal/mol): -1588.894203594
Atomization free energy at 298.15 K (kcal/mol): -1461.4427331311