Molecule SMILES: CC1CC2OC2(C)C1C
Rotational constants A, B, C (GHz): 2.51908, 1.45309, 1.16394
Dipole moment mu (Debye): 1.8129
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1196.1356
Zero-point vibrational energy (Hartree): 0.205291
Internal energy at 0 K (Hartree): -388.300951
Internal energy at 298.15 K (Hartree): -388.291558
Enthalpy at 298.15 K (Hartree): -388.290614
Free energy at 298.15 K (Hartree): -388.334743
Heat capacity at 298.15 K (cal/mol K): 36.631
Atomization energy at 0 K (kcal/mol): -2170.160810366
Atomization energy at 298.15 K (kcal/mol): -2184.7083515131
Atomization enthalpy at 298.15 K (kcal/mol): -2197.749243551
Atomization free energy at 298.15 K (kcal/mol): -2015.368772773