Molecule SMILES: CC1OCC=CC11CO1
Rotational constants A, B, C (GHz): 2.54524, 1.61289, 1.2747
Dipole moment mu (Debye): 2.6653
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1060.1302
Zero-point vibrational energy (Hartree): 0.159262
Internal energy at 0 K (Hartree): -423.009684
Internal energy at 298.15 K (Hartree): -423.001553
Enthalpy at 298.15 K (Hartree): -423.000609
Free energy at 298.15 K (Hartree): -423.042048
Heat capacity at 298.15 K (cal/mol K): 31.785
Atomization energy at 0 K (kcal/mol): -1851.3975335281
Atomization energy at 298.15 K (kcal/mol): -1863.1821525481
Atomization enthalpy at 298.15 K (kcal/mol): -1873.851060566
Atomization free energy at 298.15 K (kcal/mol): -1722.1953129551