Molecule SMILES: CC1CC2OC1C1CC21
Rotational constants A, B, C (GHz): 2.90497, 1.67053, 1.46619
Dipole moment mu (Debye): 1.5497
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.343
Electronic spatial extent r2 (Bohr^2): 1005.333
Zero-point vibrational energy (Hartree): 0.186001
Internal energy at 0 K (Hartree): -387.093577
Internal energy at 298.15 K (Hartree): -387.086431
Enthalpy at 298.15 K (Hartree): -387.085486
Free energy at 298.15 K (Hartree): -387.124707
Heat capacity at 298.15 K (cal/mol K): 30.26
Atomization energy at 0 K (kcal/mol): -2040.374378914
Atomization energy at 298.15 K (kcal/mol): -2054.5548272961
Atomization enthalpy at 298.15 K (kcal/mol): -2066.409099815
Atomization free energy at 298.15 K (kcal/mol): -1897.282874135