Molecule SMILES: CC1COC2CCC2=C1
Rotational constants A, B, C (GHz): 3.23598, 1.31864, 1.0349
Dipole moment mu (Debye): 1.1588
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1218.6806
Zero-point vibrational energy (Hartree): 0.18396
Internal energy at 0 K (Hartree): -387.082221
Internal energy at 298.15 K (Hartree): -387.074055
Enthalpy at 298.15 K (Hartree): -387.07311
Free energy at 298.15 K (Hartree): -387.114675
Heat capacity at 298.15 K (cal/mol K): 32.444
Atomization energy at 0 K (kcal/mol): -2033.2483867101
Atomization energy at 298.15 K (kcal/mol): -2046.788775912
Atomization enthalpy at 298.15 K (kcal/mol): -2058.643048431
Atomization free energy at 298.15 K (kcal/mol): -1890.987703847