Molecule SMILES: CC1CC2C3CC2(C3)O1
Rotational constants A, B, C (GHz): 3.68526, 1.35748, 1.26438
Dipole moment mu (Debye): 1.3194
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1097.5844
Zero-point vibrational energy (Hartree): 0.184405
Internal energy at 0 K (Hartree): -387.02818
Internal energy at 298.15 K (Hartree): -387.020746
Enthalpy at 298.15 K (Hartree): -387.019802
Free energy at 298.15 K (Hartree): -387.059932
Heat capacity at 298.15 K (cal/mol K): 31.035
Atomization energy at 0 K (kcal/mol): -1999.3371728411
Atomization energy at 298.15 K (kcal/mol): -2013.3368986311
Atomization enthalpy at 298.15 K (kcal/mol): -2025.191798659
Atomization free energy at 298.15 K (kcal/mol): -1856.6359786601