Molecule SMILES: CC12CC1CCC(O)C2
Rotational constants A, B, C (GHz): 2.48801, 1.37867, 1.03959
Dipole moment mu (Debye): 1.4386
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1247.7201
Zero-point vibrational energy (Hartree): 0.207201
Internal energy at 0 K (Hartree): -388.300008
Internal energy at 298.15 K (Hartree): -388.291123
Enthalpy at 298.15 K (Hartree): -388.290178
Free energy at 298.15 K (Hartree): -388.332941
Heat capacity at 298.15 K (cal/mol K): 35.768
Atomization energy at 0 K (kcal/mol): -2169.5690693791
Atomization energy at 298.15 K (kcal/mol): -2184.4353850981
Atomization enthalpy at 298.15 K (kcal/mol): -2197.475649627
Atomization free energy at 298.15 K (kcal/mol): -2014.2380015551