Molecule SMILES: C1C2C3OC4C=CC2C134
Rotational constants A, B, C (GHz): 2.85483, 1.71047, 1.15167
Dipole moment mu (Debye): 1.6591
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1041.3139
Zero-point vibrational energy (Hartree): 0.137962
Internal energy at 0 K (Hartree): -384.667718
Internal energy at 298.15 K (Hartree): -384.660603
Enthalpy at 298.15 K (Hartree): -384.659659
Free energy at 298.15 K (Hartree): -384.699269
Heat capacity at 298.15 K (cal/mol K): 28.202
Atomization energy at 0 K (kcal/mol): -1773.829263511
Atomization energy at 298.15 K (kcal/mol): -1784.474953696
Atomization enthalpy at 298.15 K (kcal/mol): -1793.957869704
Atomization free energy at 298.15 K (kcal/mol): -1657.743863565