Molecule SMILES: COC1CC2C(O)C12C
Rotational constants A, B, C (GHz): 2.24778, 1.40419, 1.24089
Dipole moment mu (Debye): 2.5522
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1173.4599
Zero-point vibrational energy (Hartree): 0.181332
Internal energy at 0 K (Hartree): -424.189715
Internal energy at 298.15 K (Hartree): -424.1803
Enthalpy at 298.15 K (Hartree): -424.179356
Free energy at 298.15 K (Hartree): -424.22347
Heat capacity at 298.15 K (cal/mol K): 35.636
Atomization energy at 0 K (kcal/mol): -1964.025986393
Atomization energy at 298.15 K (kcal/mol): -1976.7819893451
Atomization enthalpy at 298.15 K (kcal/mol): -1988.636889373
Atomization free energy at 298.15 K (kcal/mol): -1822.3256690671