Molecule SMILES: COC1CC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.0406, 1.24391, 0.97118
Dipole moment mu (Debye): 2.6011
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1231.0457
Zero-point vibrational energy (Hartree): 0.159363
Internal energy at 0 K (Hartree): -423.036107
Internal energy at 298.15 K (Hartree): -423.027719
Enthalpy at 298.15 K (Hartree): -423.026775
Free energy at 298.15 K (Hartree): -423.069387
Heat capacity at 298.15 K (cal/mol K): 31.708
Atomization energy at 0 K (kcal/mol): -1867.9782038351
Atomization energy at 298.15 K (kcal/mol): -1879.601553042
Atomization enthalpy at 298.15 K (kcal/mol): -1890.27046106
Atomization free energy at 298.15 K (kcal/mol): -1739.3507815061