Molecule SMILES: C1C2CCC3OC13C=C2
Rotational constants A, B, C (GHz): 2.46141, 2.1959, 1.5579
Dipole moment mu (Debye): 2.1438
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 911.6772
Zero-point vibrational energy (Hartree): 0.162368
Internal energy at 0 K (Hartree): -385.853762
Internal energy at 298.15 K (Hartree): -385.847207
Enthalpy at 298.15 K (Hartree): -385.846262
Free energy at 298.15 K (Hartree): -385.884116
Heat capacity at 298.15 K (cal/mol K): 28.549
Atomization energy at 0 K (kcal/mol): -1890.2309279931
Atomization energy at 298.15 K (kcal/mol): -1903.0051287061
Atomization enthalpy at 298.15 K (kcal/mol): -1913.673409215
Atomization free energy at 298.15 K (kcal/mol): -1760.0234380021