Molecule SMILES: COC1(C)CC2CC12O
Rotational constants A, B, C (GHz): 2.49753, 1.40349, 1.2676
Dipole moment mu (Debye): 0.8239
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1137.8543
Zero-point vibrational energy (Hartree): 0.180128
Internal energy at 0 K (Hartree): -424.187248
Internal energy at 298.15 K (Hartree): -424.177702
Enthalpy at 298.15 K (Hartree): -424.176758
Free energy at 298.15 K (Hartree): -424.220887
Heat capacity at 298.15 K (cal/mol K): 36.669
Atomization energy at 0 K (kcal/mol): -1962.4779216901
Atomization energy at 298.15 K (kcal/mol): -1975.151720963
Atomization enthalpy at 298.15 K (kcal/mol): -1987.006620991
Atomization free energy at 298.15 K (kcal/mol): -1820.70481332