Molecule SMILES: C1CC11C2OC1C=C2
Rotational constants A, B, C (GHz): 4.11318, 2.08693, 1.88674
Dipole moment mu (Debye): 1.8245
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 765.2839
Zero-point vibrational energy (Hartree): 0.131175
Internal energy at 0 K (Hartree): -346.527503
Internal energy at 298.15 K (Hartree): -346.521354
Enthalpy at 298.15 K (Hartree): -346.52041
Free energy at 298.15 K (Hartree): -346.557377
Heat capacity at 298.15 K (cal/mol K): 25.437
Atomization energy at 0 K (kcal/mol): -1589.6911400241
Atomization energy at 298.15 K (kcal/mol): -1600.05382365
Atomization enthalpy at 298.15 K (kcal/mol): -1608.944371162
Atomization free energy at 298.15 K (kcal/mol): -1481.68052589