Molecule SMILES: CCC12CC(O)C1C2C
Rotational constants A, B, C (GHz): 2.71785, 1.16841, 1.00803
Dipole moment mu (Debye): 1.4458
Isotropic polarizability alpha (Bohr^3): 86.32
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1322.521
Zero-point vibrational energy (Hartree): 0.204792
Internal energy at 0 K (Hartree): -388.268785
Internal energy at 298.15 K (Hartree): -388.258876
Enthalpy at 298.15 K (Hartree): -388.257932
Free energy at 298.15 K (Hartree): -388.303181
Heat capacity at 298.15 K (cal/mol K): 37.719
Atomization energy at 0 K (kcal/mol): -2149.976355872
Atomization energy at 298.15 K (kcal/mol): -2164.2001023751
Atomization enthalpy at 298.15 K (kcal/mol): -2177.240994413
Atomization free energy at 298.15 K (kcal/mol): -1995.5633337151