Molecule SMILES: OC1C2OC3C2C=CC13
Rotational constants A, B, C (GHz): 3.04803, 1.9447, 1.56357
Dipole moment mu (Debye): 2.0849
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 872.5948
Zero-point vibrational energy (Hartree): 0.139135
Internal energy at 0 K (Hartree): -421.798092
Internal energy at 298.15 K (Hartree): -421.791979
Enthalpy at 298.15 K (Hartree): -421.791035
Free energy at 298.15 K (Hartree): -421.828181
Heat capacity at 298.15 K (cal/mol K): 26.557
Atomization energy at 0 K (kcal/mol): -1718.9642691141
Atomization energy at 298.15 K (kcal/mol): -1730.2380958081
Atomization enthalpy at 298.15 K (kcal/mol): -1739.7210118161
Atomization free energy at 298.15 K (kcal/mol): -1601.705427338