Molecule SMILES: CC1CC(O)C2CC1C2
Rotational constants A, B, C (GHz): 2.34009, 1.54587, 1.16029
Dipole moment mu (Debye): 1.5917
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1170.4055
Zero-point vibrational energy (Hartree): 0.20823
Internal energy at 0 K (Hartree): -388.294077
Internal energy at 298.15 K (Hartree): -388.285701
Enthalpy at 298.15 K (Hartree): -388.284757
Free energy at 298.15 K (Hartree): -388.32646
Heat capacity at 298.15 K (cal/mol K): 34.334
Atomization energy at 0 K (kcal/mol): -2165.8473135001
Atomization energy at 298.15 K (kcal/mol): -2181.0330313001
Atomization enthalpy at 298.15 K (kcal/mol): -2194.073923338
Atomization free energy at 298.15 K (kcal/mol): -2010.171115726