Molecule SMILES: CC12CC(C1C=O)C2=O
Rotational constants A, B, C (GHz): 2.92873, 1.33841, 1.13439
Dipole moment mu (Debye): 1.8062
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1102.4093
Zero-point vibrational energy (Hartree): 0.134264
Internal energy at 0 K (Hartree): -421.803148
Internal energy at 298.15 K (Hartree): -421.794714
Enthalpy at 298.15 K (Hartree): -421.79377
Free energy at 298.15 K (Hartree): -421.836332
Heat capacity at 298.15 K (cal/mol K): 31.029
Atomization energy at 0 K (kcal/mol): -1722.1369546181
Atomization energy at 298.15 K (kcal/mol): -1731.9543329231
Atomization enthalpy at 298.15 K (kcal/mol): -1741.437248931
Atomization free energy at 298.15 K (kcal/mol): -1606.8202531971