Molecule SMILES: CC1CCC11CC(O)C1
Rotational constants A, B, C (GHz): 2.99082, 1.08727, 0.94499
Dipole moment mu (Debye): 1.6111
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1353.0341
Zero-point vibrational energy (Hartree): 0.205491
Internal energy at 0 K (Hartree): -388.273423
Internal energy at 298.15 K (Hartree): -388.26417
Enthalpy at 298.15 K (Hartree): -388.263226
Free energy at 298.15 K (Hartree): -388.307182
Heat capacity at 298.15 K (cal/mol K): 36.323
Atomization energy at 0 K (kcal/mol): -2152.886742614
Atomization energy at 298.15 K (kcal/mol): -2167.5221350211
Atomization enthalpy at 298.15 K (kcal/mol): -2180.563027059
Atomization free energy at 298.15 K (kcal/mol): -1998.0739972241