Molecule SMILES: CC1OC(C=C1)C1CC1
Rotational constants A, B, C (GHz): 3.44101, 1.14901, 1.01392
Dipole moment mu (Debye): 1.3836
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1275.0318
Zero-point vibrational energy (Hartree): 0.182566
Internal energy at 0 K (Hartree): -387.0854
Internal energy at 298.15 K (Hartree): -387.076674
Enthalpy at 298.15 K (Hartree): -387.07573
Free energy at 298.15 K (Hartree): -387.119219
Heat capacity at 298.15 K (cal/mol K): 33.394
Atomization energy at 0 K (kcal/mol): -2035.243237821
Atomization energy at 298.15 K (kcal/mol): -2048.4322219831
Atomization enthalpy at 298.15 K (kcal/mol): -2060.287122011
Atomization free energy at 298.15 K (kcal/mol): -1893.839104743