Molecule SMILES: COC12CC1(O)C1CC21
Rotational constants A, B, C (GHz): 2.46775, 1.57382, 1.24072
Dipole moment mu (Debye): 1.676
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1089.4297
Zero-point vibrational energy (Hartree): 0.15807
Internal energy at 0 K (Hartree): -422.959981
Internal energy at 298.15 K (Hartree): -422.95135
Enthalpy at 298.15 K (Hartree): -422.950406
Free energy at 298.15 K (Hartree): -422.993163
Heat capacity at 298.15 K (cal/mol K): 33.06
Atomization energy at 0 K (kcal/mol): -1820.2084537011
Atomization energy at 298.15 K (kcal/mol): -1831.679318221
Atomization enthalpy at 298.15 K (kcal/mol): -1842.348226239
Atomization free energy at 298.15 K (kcal/mol): -1691.5195354901