Molecule SMILES: CC12OC3CC4C1C2C34
Rotational constants A, B, C (GHz): 3.29833, 1.8522, 1.60387
Dipole moment mu (Debye): 1.2819
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 911.9284
Zero-point vibrational energy (Hartree): 0.161141
Internal energy at 0 K (Hartree): -385.849601
Internal energy at 298.15 K (Hartree): -385.842951
Enthalpy at 298.15 K (Hartree): -385.842007
Free energy at 298.15 K (Hartree): -385.880102
Heat capacity at 298.15 K (cal/mol K): 28.478
Atomization energy at 0 K (kcal/mol): -1887.6198630441
Atomization energy at 298.15 K (kcal/mol): -1900.3344504021
Atomization enthalpy at 298.15 K (kcal/mol): -1911.00335842
Atomization free energy at 298.15 K (kcal/mol): -1757.504616876