Molecule SMILES: CC1CC2CC(O)CC12
Rotational constants A, B, C (GHz): 2.26766, 1.57229, 1.34953
Dipole moment mu (Debye): 1.768
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1112.5235
Zero-point vibrational energy (Hartree): 0.207418
Internal energy at 0 K (Hartree): -388.296042
Internal energy at 298.15 K (Hartree): -388.287246
Enthalpy at 298.15 K (Hartree): -388.286302
Free energy at 298.15 K (Hartree): -388.329207
Heat capacity at 298.15 K (cal/mol K): 34.918
Atomization energy at 0 K (kcal/mol): -2167.0803686851
Atomization energy at 298.15 K (kcal/mol): -2182.0025327051
Atomization enthalpy at 298.15 K (kcal/mol): -2195.043424743
Atomization free energy at 298.15 K (kcal/mol): -2011.8948829491