Molecule SMILES: C1CC(C1)(C2COC2)O
Rotational constants A, B, C (GHz): 3.25414, 1.10563, 1.10412
Dipole moment mu (Debye): 3.3749
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1228.8906
Zero-point vibrational energy (Hartree): 0.182547
Internal energy at 0 K (Hartree): -424.18949
Internal energy at 298.15 K (Hartree): -424.180641
Enthalpy at 298.15 K (Hartree): -424.179697
Free energy at 298.15 K (Hartree): -424.223338
Heat capacity at 298.15 K (cal/mol K): 33.612
Atomization energy at 0 K (kcal/mol): -1963.884796868
Atomization energy at 298.15 K (kcal/mol): -1976.9959699141
Atomization enthalpy at 298.15 K (kcal/mol): -1988.850869942
Atomization free energy at 298.15 K (kcal/mol): -1822.2428378791