Molecule SMILES: C1OC2C3CC12C=C3
Rotational constants A, B, C (GHz): 4.00455, 2.32752, 2.18492
Dipole moment mu (Debye): 1.823
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 705.7477
Zero-point vibrational energy (Hartree): 0.131683
Internal energy at 0 K (Hartree): -346.468195
Internal energy at 298.15 K (Hartree): -346.46248
Enthalpy at 298.15 K (Hartree): -346.461536
Free energy at 298.15 K (Hartree): -346.497488
Heat capacity at 298.15 K (cal/mol K): 24.45
Atomization energy at 0 K (kcal/mol): -1552.474836252
Atomization energy at 298.15 K (kcal/mol): -1563.109858784
Atomization enthalpy at 298.15 K (kcal/mol): -1572.000406296
Atomization free energy at 298.15 K (kcal/mol): -1444.099639389