Molecule SMILES: CCC1OC2CCC=C12
Rotational constants A, B, C (GHz): 3.82163, 1.07896, 0.94809
Dipole moment mu (Debye): 1.3831
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1332.1892
Zero-point vibrational energy (Hartree): 0.183193
Internal energy at 0 K (Hartree): -387.068589
Internal energy at 298.15 K (Hartree): -387.060067
Enthalpy at 298.15 K (Hartree): -387.059122
Free energy at 298.15 K (Hartree): -387.101926
Heat capacity at 298.15 K (cal/mol K): 32.719
Atomization energy at 0 K (kcal/mol): -2024.694184022
Atomization energy at 298.15 K (kcal/mol): -2038.01118002
Atomization enthalpy at 298.15 K (kcal/mol): -2049.865452539
Atomization free energy at 298.15 K (kcal/mol): -1882.987591606