Molecule SMILES: C1CC1C1OCC=C1
Rotational constants A, B, C (GHz): 4.44616, 1.58439, 1.43647
Dipole moment mu (Debye): 1.4735
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 934.01
Zero-point vibrational energy (Hartree): 0.154718
Internal energy at 0 K (Hartree): -347.79041
Internal energy at 298.15 K (Hartree): -347.783105
Enthalpy at 298.15 K (Hartree): -347.782161
Free energy at 298.15 K (Hartree): -347.822393
Heat capacity at 298.15 K (cal/mol K): 27.667
Atomization energy at 0 K (kcal/mol): -1754.325028773
Atomization energy at 298.15 K (kcal/mol): -1765.739417483
Atomization enthalpy at 298.15 K (kcal/mol): -1775.815957005
Atomization free energy at 298.15 K (kcal/mol): -1634.266869348