Molecule SMILES: COC1(C)CC(C)C1C
Rotational constants A, B, C (GHz): 2.46935, 1.16582, 1.07402
Dipole moment mu (Debye): 1.0142
Isotropic polarizability alpha (Bohr^3): 89
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1347.3186
Zero-point vibrational energy (Hartree): 0.226508
Internal energy at 0 K (Hartree): -389.484775
Internal energy at 298.15 K (Hartree): -389.473984
Enthalpy at 298.15 K (Hartree): -389.47304
Free energy at 298.15 K (Hartree): -389.519887
Heat capacity at 298.15 K (cal/mol K): 40.764
Atomization energy at 0 K (kcal/mol): -2285.1694048681
Atomization energy at 298.15 K (kcal/mol): -2300.6167939211
Atomization enthalpy at 298.15 K (kcal/mol): -2314.843677969
Atomization free energy at 298.15 K (kcal/mol): -2117.834717383