Molecule SMILES: O=CC12COC1CCC2
Rotational constants A, B, C (GHz): 2.48426, 1.56629, 1.24938
Dipole moment mu (Debye): 1.1708
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1065.7033
Zero-point vibrational energy (Hartree): 0.160244
Internal energy at 0 K (Hartree): -423.035626
Internal energy at 298.15 K (Hartree): -423.02774
Enthalpy at 298.15 K (Hartree): -423.026796
Free energy at 298.15 K (Hartree): -423.068291
Heat capacity at 298.15 K (cal/mol K): 30.158
Atomization energy at 0 K (kcal/mol): -1867.676372006
Atomization energy at 298.15 K (kcal/mol): -1879.614730731
Atomization enthalpy at 298.15 K (kcal/mol): -1890.283638749
Atomization free energy at 298.15 K (kcal/mol): -1738.663031642