Molecule SMILES: CC1OC2CC2C1(C)C
Rotational constants A, B, C (GHz): 2.00937, 1.72751, 1.43701
Dipole moment mu (Debye): 1.35
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1102.0246
Zero-point vibrational energy (Hartree): 0.205302
Internal energy at 0 K (Hartree): -388.287159
Internal energy at 298.15 K (Hartree): -388.278014
Enthalpy at 298.15 K (Hartree): -388.27707
Free energy at 298.15 K (Hartree): -388.32013
Heat capacity at 298.15 K (cal/mol K): 36.718
Atomization energy at 0 K (kcal/mol): -2161.506206238
Atomization energy at 298.15 K (kcal/mol): -2176.209369617
Atomization enthalpy at 298.15 K (kcal/mol): -2189.250261655
Atomization free energy at 298.15 K (kcal/mol): -2006.198983756