Molecule SMILES: COC1C(C)CC1C
Rotational constants A, B, C (GHz): 2.39728, 1.95074, 1.23125
Dipole moment mu (Debye): 1.03
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1085.3884
Zero-point vibrational energy (Hartree): 0.198982
Internal energy at 0 K (Hartree): -350.192473
Internal energy at 298.15 K (Hartree): -350.183044
Enthalpy at 298.15 K (Hartree): -350.1821
Free energy at 298.15 K (Hartree): -350.226308
Heat capacity at 298.15 K (cal/mol K): 34.695
Atomization energy at 0 K (kcal/mol): -2005.937940012
Atomization energy at 298.15 K (kcal/mol): -2019.573710582
Atomization enthalpy at 298.15 K (kcal/mol): -2032.022234124
Atomization free energy at 298.15 K (kcal/mol): -1860.300003711