Molecule SMILES: CC1CC2(C1)CC(O)C2
Rotational constants A, B, C (GHz): 5.06759, 0.80279, 0.80149
Dipole moment mu (Debye): 1.5708
Isotropic polarizability alpha (Bohr^3): 86.31
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1548.3809
Zero-point vibrational energy (Hartree): 0.205244
Internal energy at 0 K (Hartree): -388.274151
Internal energy at 298.15 K (Hartree): -388.264844
Enthalpy at 298.15 K (Hartree): -388.2639
Free energy at 298.15 K (Hartree): -388.308181
Heat capacity at 298.15 K (cal/mol K): 36.39
Atomization energy at 0 K (kcal/mol): -2153.3435691661
Atomization energy at 298.15 K (kcal/mol): -2167.9450760871
Atomization enthalpy at 298.15 K (kcal/mol): -2180.985968125
Atomization free energy at 298.15 K (kcal/mol): -1998.7008787151