Molecule SMILES: COC12CC1C(C)OC2
Rotational constants A, B, C (GHz): 3.93704, 1.11272, 0.99475
Dipole moment mu (Debye): 1.1069
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1277.1591
Zero-point vibrational energy (Hartree): 0.181783
Internal energy at 0 K (Hartree): -424.210712
Internal energy at 298.15 K (Hartree): -424.201637
Enthalpy at 298.15 K (Hartree): -424.200693
Free energy at 298.15 K (Hartree): -424.244285
Heat capacity at 298.15 K (cal/mol K): 34.369
Atomization energy at 0 K (kcal/mol): -1977.2017928661
Atomization energy at 298.15 K (kcal/mol): -1990.1711488781
Atomization enthalpy at 298.15 K (kcal/mol): -2002.026048906
Atomization free energy at 298.15 K (kcal/mol): -1835.3872689021