Molecule SMILES: CC1OC2C3CC3C2=C1
Rotational constants A, B, C (GHz): 3.77986, 1.3195, 1.24429
Dipole moment mu (Debye): 1.3633
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1089.3889
Zero-point vibrational energy (Hartree): 0.159923
Internal energy at 0 K (Hartree): -385.836879
Internal energy at 298.15 K (Hartree): -385.829349
Enthalpy at 298.15 K (Hartree): -385.828405
Free energy at 298.15 K (Hartree): -385.868733
Heat capacity at 298.15 K (cal/mol K): 30.207
Atomization energy at 0 K (kcal/mol): -1879.6366935461
Atomization energy at 298.15 K (kcal/mol): -1891.799072984
Atomization enthalpy at 298.15 K (kcal/mol): -1902.467981002
Atomization free energy at 298.15 K (kcal/mol): -1750.370467055