Molecule SMILES: CC1OCC=CC11CC1
Rotational constants A, B, C (GHz): 2.5176, 1.57822, 1.27738
Dipole moment mu (Debye): 1.175
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1098.6348
Zero-point vibrational energy (Hartree): 0.183365
Internal energy at 0 K (Hartree): -387.086081
Internal energy at 298.15 K (Hartree): -387.077735
Enthalpy at 298.15 K (Hartree): -387.076791
Free energy at 298.15 K (Hartree): -387.118496
Heat capacity at 298.15 K (cal/mol K): 33.4
Atomization energy at 0 K (kcal/mol): -2035.67057145
Atomization energy at 298.15 K (kcal/mol): -2049.098009032
Atomization enthalpy at 298.15 K (kcal/mol): -2060.95290906
Atomization free energy at 298.15 K (kcal/mol): -1893.385415736