Molecule SMILES: CCC1C2OC1C=C2
Rotational constants A, B, C (GHz): 4.7315, 1.5007, 1.4389
Dipole moment mu (Debye): 1.7558
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 951.3847
Zero-point vibrational energy (Hartree): 0.154349
Internal energy at 0 K (Hartree): -347.756193
Internal energy at 298.15 K (Hartree): -347.749094
Enthalpy at 298.15 K (Hartree): -347.74815
Free energy at 298.15 K (Hartree): -347.787477
Heat capacity at 298.15 K (cal/mol K): 27.915
Atomization energy at 0 K (kcal/mol): -1732.85355332
Atomization energy at 298.15 K (kcal/mol): -1744.3972088841
Atomization enthalpy at 298.15 K (kcal/mol): -1754.473748406
Atomization free energy at 298.15 K (kcal/mol): -1612.3567651041