Molecule SMILES: CC1CC2C(C1)C2(C)O
Rotational constants A, B, C (GHz): 3.42342, 1.0587, 1.05064
Dipole moment mu (Debye): 1.4037
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1305.8656
Zero-point vibrational energy (Hartree): 0.205525
Internal energy at 0 K (Hartree): -388.296105
Internal energy at 298.15 K (Hartree): -388.286617
Enthalpy at 298.15 K (Hartree): -388.285673
Free energy at 298.15 K (Hartree): -388.329801
Heat capacity at 298.15 K (cal/mol K): 37.022
Atomization energy at 0 K (kcal/mol): -2167.1199017521
Atomization energy at 298.15 K (kcal/mol): -2181.6078295441
Atomization enthalpy at 298.15 K (kcal/mol): -2194.648721582
Atomization free energy at 298.15 K (kcal/mol): -2012.267623295