Molecule SMILES: C1C=CC2C3C4OC3C124
Rotational constants A, B, C (GHz): 3.88045, 1.69773, 1.44346
Dipole moment mu (Debye): 1.9795
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 909.5837
Zero-point vibrational energy (Hartree): 0.1373
Internal energy at 0 K (Hartree): -384.576638
Internal energy at 298.15 K (Hartree): -384.570515
Enthalpy at 298.15 K (Hartree): -384.569571
Free energy at 298.15 K (Hartree): -384.606783
Heat capacity at 298.15 K (cal/mol K): 26.201
Atomization energy at 0 K (kcal/mol): -1716.6757437911
Atomization energy at 298.15 K (kcal/mol): -1727.9439229041
Atomization enthalpy at 298.15 K (kcal/mol): -1737.426838912
Atomization free energy at 298.15 K (kcal/mol): -1599.7080661911