Molecule SMILES: COC12CC1OC2(C)C
Rotational constants A, B, C (GHz): 2.22864, 1.56254, 1.28933
Dipole moment mu (Debye): 2.0128
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1124.2086
Zero-point vibrational energy (Hartree): 0.179245
Internal energy at 0 K (Hartree): -424.179486
Internal energy at 298.15 K (Hartree): -424.169758
Enthalpy at 298.15 K (Hartree): -424.168814
Free energy at 298.15 K (Hartree): -424.213533
Heat capacity at 298.15 K (cal/mol K): 36.62
Atomization energy at 0 K (kcal/mol): -1957.6071968321
Atomization energy at 298.15 K (kcal/mol): -1970.1667894671
Atomization enthalpy at 298.15 K (kcal/mol): -1982.021689495
Atomization free energy at 298.15 K (kcal/mol): -1816.0901121341