Molecule SMILES: CC1CC2CC1(C)C2O
Rotational constants A, B, C (GHz): 2.09352, 1.6503, 1.40702
Dipole moment mu (Debye): 1.4648
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1106.8198
Zero-point vibrational energy (Hartree): 0.206627
Internal energy at 0 K (Hartree): -388.293274
Internal energy at 298.15 K (Hartree): -388.284314
Enthalpy at 298.15 K (Hartree): -388.28337
Free energy at 298.15 K (Hartree): -388.325946
Heat capacity at 298.15 K (cal/mol K): 36.111
Atomization energy at 0 K (kcal/mol): -2165.3434237731
Atomization energy at 298.15 K (kcal/mol): -2180.1626763171
Atomization enthalpy at 298.15 K (kcal/mol): -2193.203568355
Atomization free energy at 298.15 K (kcal/mol): -2009.8485761001