Molecule SMILES: CC1OCC2CC1C=C2
Rotational constants A, B, C (GHz): 2.6563, 1.74212, 1.47926
Dipole moment mu (Debye): 1.0232
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1006.0765
Zero-point vibrational energy (Hartree): 0.185498
Internal energy at 0 K (Hartree): -387.104992
Internal energy at 298.15 K (Hartree): -387.097542
Enthalpy at 298.15 K (Hartree): -387.096598
Free energy at 298.15 K (Hartree): -387.136343
Heat capacity at 298.15 K (cal/mol K): 30.986
Atomization energy at 0 K (kcal/mol): -2047.537394149
Atomization energy at 298.15 K (kcal/mol): -2061.527079795
Atomization enthalpy at 298.15 K (kcal/mol): -2073.381979823
Atomization free energy at 298.15 K (kcal/mol): -1904.584568859