Molecule SMILES: O=CC1C2CC3OC3C12
Rotational constants A, B, C (GHz): 3.00176, 1.4286, 1.28211
Dipole moment mu (Debye): 4.7401
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1027.0573
Zero-point vibrational energy (Hartree): 0.136593
Internal energy at 0 K (Hartree): -421.804822
Internal energy at 298.15 K (Hartree): -421.797447
Enthalpy at 298.15 K (Hartree): -421.796503
Free energy at 298.15 K (Hartree): -421.837836
Heat capacity at 298.15 K (cal/mol K): 28.247
Atomization energy at 0 K (kcal/mol): -1723.1874046841
Atomization energy at 298.15 K (kcal/mol): -1733.6693150201
Atomization enthalpy at 298.15 K (kcal/mol): -1743.152231028
Atomization free energy at 298.15 K (kcal/mol): -1607.764026733