Molecule SMILES: CC1C2CC1C1(O)CC21
Rotational constants A, B, C (GHz): 3.21598, 1.40743, 1.30755
Dipole moment mu (Debye): 1.2609
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1082.1755
Zero-point vibrational energy (Hartree): 0.183893
Internal energy at 0 K (Hartree): -387.045808
Internal energy at 298.15 K (Hartree): -387.037953
Enthalpy at 298.15 K (Hartree): -387.037009
Free energy at 298.15 K (Hartree): -387.077402
Heat capacity at 298.15 K (cal/mol K): 32.863
Atomization energy at 0 K (kcal/mol): -2010.3989014931
Atomization energy at 298.15 K (kcal/mol): -2024.1344459941
Atomization enthalpy at 298.15 K (kcal/mol): -2035.989346022
Atomization free energy at 298.15 K (kcal/mol): -1867.5985608901