Molecule SMILES: C1OC11C2C=CC1C=C2
Rotational constants A, B, C (GHz): 2.84525, 1.90211, 1.67155
Dipole moment mu (Debye): 1.6893
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 881.3994
Zero-point vibrational energy (Hartree): 0.137466
Internal energy at 0 K (Hartree): -384.651654
Internal energy at 298.15 K (Hartree): -384.645172
Enthalpy at 298.15 K (Hartree): -384.644228
Free energy at 298.15 K (Hartree): -384.682018
Heat capacity at 298.15 K (cal/mol K): 27.655
Atomization energy at 0 K (kcal/mol): -1763.7489589351
Atomization energy at 298.15 K (kcal/mol): -1774.7918623171
Atomization enthalpy at 298.15 K (kcal/mol): -1784.274778325
Atomization free energy at 298.15 K (kcal/mol): -1646.918705806