Molecule SMILES: OC1C2C=CC3OC3C12
Rotational constants A, B, C (GHz): 2.50001, 1.94977, 1.59174
Dipole moment mu (Debye): 2.8849
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 904.0229
Zero-point vibrational energy (Hartree): 0.138155
Internal energy at 0 K (Hartree): -421.800311
Internal energy at 298.15 K (Hartree): -421.793529
Enthalpy at 298.15 K (Hartree): -421.792585
Free energy at 298.15 K (Hartree): -421.831173
Heat capacity at 298.15 K (cal/mol K): 28.186
Atomization energy at 0 K (kcal/mol): -1720.3567115851
Atomization energy at 298.15 K (kcal/mol): -1731.2107347581
Atomization enthalpy at 298.15 K (kcal/mol): -1740.693650766
Atomization free energy at 298.15 K (kcal/mol): -1603.582934266