Molecule SMILES: CC1CC23OC12CC=C3
Rotational constants A, B, C (GHz): 3.5102, 1.49302, 1.30283
Dipole moment mu (Debye): 1.9981
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1040.8873
Zero-point vibrational energy (Hartree): 0.159697
Internal energy at 0 K (Hartree): -385.851852
Internal energy at 298.15 K (Hartree): -385.844297
Enthalpy at 298.15 K (Hartree): -385.843353
Free energy at 298.15 K (Hartree): -385.883386
Heat capacity at 298.15 K (cal/mol K): 30.659
Atomization energy at 0 K (kcal/mol): -1889.0323858031
Atomization energy at 298.15 K (kcal/mol): -1901.179077516
Atomization enthalpy at 298.15 K (kcal/mol): -1911.847985534
Atomization free energy at 298.15 K (kcal/mol): -1759.565356432