Molecule SMILES: O=CC12CC1CCOC2
Rotational constants A, B, C (GHz): 2.84402, 1.37283, 1.13811
Dipole moment mu (Debye): 3.0815
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1122.6389
Zero-point vibrational energy (Hartree): 0.160622
Internal energy at 0 K (Hartree): -423.032608
Internal energy at 298.15 K (Hartree): -423.024663
Enthalpy at 298.15 K (Hartree): -423.023719
Free energy at 298.15 K (Hartree): -423.065154
Heat capacity at 298.15 K (cal/mol K): 30.639
Atomization energy at 0 K (kcal/mol): -1865.7825498441
Atomization energy at 298.15 K (kcal/mol): -1877.6838855381
Atomization enthalpy at 298.15 K (kcal/mol): -1888.352793556
Atomization free energy at 298.15 K (kcal/mol): -1736.6945359091