Molecule SMILES: C1C2OC3CC(C=C3)C12
Rotational constants A, B, C (GHz): 2.66742, 2.02375, 1.75774
Dipole moment mu (Debye): 1.4194
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 883.1478
Zero-point vibrational energy (Hartree): 0.162965
Internal energy at 0 K (Hartree): -385.872584
Internal energy at 298.15 K (Hartree): -385.866156
Enthalpy at 298.15 K (Hartree): -385.865212
Free energy at 298.15 K (Hartree): -385.902872
Heat capacity at 298.15 K (cal/mol K): 27.966
Atomization energy at 0 K (kcal/mol): -1902.0419023911
Atomization energy at 298.15 K (kcal/mol): -1914.895796747
Atomization enthalpy at 298.15 K (kcal/mol): -1925.564704765
Atomization free energy at 298.15 K (kcal/mol): -1771.792996806