Molecule SMILES: COC1CC2(C)CC12O
Rotational constants A, B, C (GHz): 2.85601, 1.19129, 1.00128
Dipole moment mu (Debye): 0.7347
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1291.0226
Zero-point vibrational energy (Hartree): 0.180244
Internal energy at 0 K (Hartree): -424.190109
Internal energy at 298.15 K (Hartree): -424.180329
Enthalpy at 298.15 K (Hartree): -424.179385
Free energy at 298.15 K (Hartree): -424.224379
Heat capacity at 298.15 K (cal/mol K): 36.558
Atomization energy at 0 K (kcal/mol): -1964.2732249391
Atomization energy at 298.15 K (kcal/mol): -1976.800187106
Atomization enthalpy at 298.15 K (kcal/mol): -1988.655087134
Atomization free energy at 298.15 K (kcal/mol): -1822.8960747481