Molecule SMILES: CC1C2CC2(C)CC1O
Rotational constants A, B, C (GHz): 2.68572, 1.37902, 1.15976
Dipole moment mu (Debye): 1.441
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1198.4012
Zero-point vibrational energy (Hartree): 0.206
Internal energy at 0 K (Hartree): -388.300998
Internal energy at 298.15 K (Hartree): -388.291743
Enthalpy at 298.15 K (Hartree): -388.290799
Free energy at 298.15 K (Hartree): -388.334072
Heat capacity at 298.15 K (cal/mol K): 36.8
Atomization energy at 0 K (kcal/mol): -2170.1903032891
Atomization energy at 298.15 K (kcal/mol): -2184.8244406781
Atomization enthalpy at 298.15 K (kcal/mol): -2197.865332716
Atomization free energy at 298.15 K (kcal/mol): -2014.9477142341