Molecule SMILES: COC1(C)C2CC1OC2
Rotational constants A, B, C (GHz): 2.97166, 1.47219, 1.29676
Dipole moment mu (Debye): 0.8927
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1080.9899
Zero-point vibrational energy (Hartree): 0.18238
Internal energy at 0 K (Hartree): -424.189821
Internal energy at 298.15 K (Hartree): -424.181167
Enthalpy at 298.15 K (Hartree): -424.180223
Free energy at 298.15 K (Hartree): -424.223259
Heat capacity at 298.15 K (cal/mol K): 33.501
Atomization energy at 0 K (kcal/mol): -1964.0925023471
Atomization energy at 298.15 K (kcal/mol): -1977.3260396481
Atomization enthalpy at 298.15 K (kcal/mol): -1989.180939676
Atomization free energy at 298.15 K (kcal/mol): -1822.1932646681