Molecule SMILES: CC12CC(OC1)C2=O
Rotational constants A, B, C (GHz): 2.76174, 2.47711, 1.83496
Dipole moment mu (Debye): 2.6961
Isotropic polarizability alpha (Bohr^3): 64.34
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 787.4178
Zero-point vibrational energy (Hartree): 0.130512
Internal energy at 0 K (Hartree): -383.730215
Internal energy at 298.15 K (Hartree): -383.723175
Enthalpy at 298.15 K (Hartree): -383.722231
Free energy at 298.15 K (Hartree): -383.761214
Heat capacity at 298.15 K (cal/mol K): 26.909
Atomization energy at 0 K (kcal/mol): -1580.218891669
Atomization energy at 298.15 K (kcal/mol): -1590.0218372671
Atomization enthalpy at 298.15 K (kcal/mol): -1598.912384779
Atomization free energy at 298.15 K (kcal/mol): -1472.658201488