Molecule SMILES: C1C2OC3C2C=CC13
Rotational constants A, B, C (GHz): 4.05683, 2.5679, 2.27135
Dipole moment mu (Debye): 1.5913
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 672.5847
Zero-point vibrational energy (Hartree): 0.134178
Internal energy at 0 K (Hartree): -346.579663
Internal energy at 298.15 K (Hartree): -346.574497
Enthalpy at 298.15 K (Hartree): -346.573553
Free energy at 298.15 K (Hartree): -346.608517
Heat capacity at 298.15 K (cal/mol K): 22.636
Atomization energy at 0 K (kcal/mol): -1622.422009464
Atomization energy at 298.15 K (kcal/mol): -1633.401534437
Atomization enthalpy at 298.15 K (kcal/mol): -1642.292081949
Atomization free energy at 298.15 K (kcal/mol): -1513.77133615