Molecule SMILES: CC12CC(CC1)C2=O
Rotational constants A, B, C (GHz): 2.70436, 2.41201, 1.81044
Dipole moment mu (Debye): 2.8415
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 827.5371
Zero-point vibrational energy (Hartree): 0.154962
Internal energy at 0 K (Hartree): -347.820486
Internal energy at 298.15 K (Hartree): -347.813263
Enthalpy at 298.15 K (Hartree): -347.812319
Free energy at 298.15 K (Hartree): -347.851566
Heat capacity at 298.15 K (cal/mol K): 28.227
Atomization energy at 0 K (kcal/mol): -1773.1979894571
Atomization energy at 298.15 K (kcal/mol): -1784.6638339051
Atomization enthalpy at 298.15 K (kcal/mol): -1794.740373427
Atomization free energy at 298.15 K (kcal/mol): -1652.5731894051