Molecule SMILES: COC1C(C)C2CC12O
Rotational constants A, B, C (GHz): 2.19247, 1.51892, 1.07006
Dipole moment mu (Debye): 0.8508
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1210.9518
Zero-point vibrational energy (Hartree): 0.180555
Internal energy at 0 K (Hartree): -424.184219
Internal energy at 298.15 K (Hartree): -424.174515
Enthalpy at 298.15 K (Hartree): -424.173571
Free energy at 298.15 K (Hartree): -424.21843
Heat capacity at 298.15 K (cal/mol K): 36.285
Atomization energy at 0 K (kcal/mol): -1960.5771969291
Atomization energy at 298.15 K (kcal/mol): -1973.15184978
Atomization enthalpy at 298.15 K (kcal/mol): -1985.006749808
Atomization free energy at 298.15 K (kcal/mol): -1819.1630237071