Molecule SMILES: CC1=CC2OC3C2C13C
Rotational constants A, B, C (GHz): 2.55498, 1.9113, 1.33984
Dipole moment mu (Debye): 1.7532
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1008.935
Zero-point vibrational energy (Hartree): 0.158701
Internal energy at 0 K (Hartree): -385.855358
Internal energy at 298.15 K (Hartree): -385.847435
Enthalpy at 298.15 K (Hartree): -385.84649
Free energy at 298.15 K (Hartree): -385.887248
Heat capacity at 298.15 K (cal/mol K): 31.67
Atomization energy at 0 K (kcal/mol): -1891.2324323571
Atomization energy at 298.15 K (kcal/mol): -1903.1482007581
Atomization enthalpy at 298.15 K (kcal/mol): -1913.816481267
Atomization free energy at 298.15 K (kcal/mol): -1761.98879619