Molecule SMILES: CC12CCC1CC(O)C2
Rotational constants A, B, C (GHz): 2.58993, 1.33611, 1.12988
Dipole moment mu (Debye): 1.3926
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1211.0153
Zero-point vibrational energy (Hartree): 0.206843
Internal energy at 0 K (Hartree): -388.297284
Internal energy at 298.15 K (Hartree): -388.288402
Enthalpy at 298.15 K (Hartree): -388.287458
Free energy at 298.15 K (Hartree): -388.330567
Heat capacity at 298.15 K (cal/mol K): 35.405
Atomization energy at 0 K (kcal/mol): -2167.8597348631
Atomization energy at 298.15 K (kcal/mol): -2182.7279331091
Atomization enthalpy at 298.15 K (kcal/mol): -2195.768825147
Atomization free energy at 298.15 K (kcal/mol): -2012.748295189