Molecule SMILES: CC1C2CC2(C)C1O
Rotational constants A, B, C (GHz): 3.16396, 1.84472, 1.48162
Dipole moment mu (Debye): 1.3033
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 953.2312
Zero-point vibrational energy (Hartree): 0.176037
Internal energy at 0 K (Hartree): -348.982713
Internal energy at 298.15 K (Hartree): -348.974047
Enthalpy at 298.15 K (Hartree): -348.973103
Free energy at 298.15 K (Hartree): -349.015175
Heat capacity at 298.15 K (cal/mol K): 32.994
Atomization energy at 0 K (kcal/mol): -1874.654272086
Atomization energy at 298.15 K (kcal/mol): -1886.9917265351
Atomization enthalpy at 298.15 K (kcal/mol): -1898.254258067
Atomization free energy at 298.15 K (kcal/mol): -1741.5257277001