Molecule SMILES: COC1CC(O)C2CC12
Rotational constants A, B, C (GHz): 2.98435, 1.17848, 0.95832
Dipole moment mu (Debye): 2.1805
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1288.3792
Zero-point vibrational energy (Hartree): 0.182852
Internal energy at 0 K (Hartree): -424.209846
Internal energy at 298.15 K (Hartree): -424.200891
Enthalpy at 298.15 K (Hartree): -424.199946
Free energy at 298.15 K (Hartree): -424.243571
Heat capacity at 298.15 K (cal/mol K): 34.14
Atomization energy at 0 K (kcal/mol): -1976.6583700721
Atomization energy at 298.15 K (kcal/mol): -1989.703027164
Atomization enthalpy at 298.15 K (kcal/mol): -2001.557299683
Atomization free energy at 298.15 K (kcal/mol): -1834.939227476