Molecule SMILES: CC12CC(N1C=O)C2=O
Rotational constants A, B, C (GHz): 2.84528, 1.36595, 1.14038
Dipole moment mu (Debye): 3.326
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1089.7604
Zero-point vibrational energy (Hartree): 0.122325
Internal energy at 0 K (Hartree): -437.850485
Internal energy at 298.15 K (Hartree): -437.842165
Enthalpy at 298.15 K (Hartree): -437.841221
Free energy at 298.15 K (Hartree): -437.883569
Heat capacity at 298.15 K (cal/mol K): 30.413
Atomization energy at 0 K (kcal/mol): -1603.237176807
Atomization energy at 298.15 K (kcal/mol): -1612.2369108851
Atomization enthalpy at 298.15 K (kcal/mol): -1621.1268308881
Atomization free energy at 298.15 K (kcal/mol): -1494.2350984531