Molecule SMILES: CC1CC2CC(O)C2C1
Rotational constants A, B, C (GHz): 3.0337, 1.15622, 0.98432
Dipole moment mu (Debye): 1.6636
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1308.4248
Zero-point vibrational energy (Hartree): 0.207342
Internal energy at 0 K (Hartree): -388.297897
Internal energy at 298.15 K (Hartree): -388.289117
Enthalpy at 298.15 K (Hartree): -388.288173
Free energy at 298.15 K (Hartree): -388.331192
Heat capacity at 298.15 K (cal/mol K): 34.892
Atomization energy at 0 K (kcal/mol): -2168.24439788
Atomization energy at 298.15 K (kcal/mol): -2183.1766020441
Atomization enthalpy at 298.15 K (kcal/mol): -2196.217494082
Atomization free energy at 298.15 K (kcal/mol): -2013.1404883141