Molecule SMILES: OCC1=COC(=N)C=C1
Rotational constants A, B, C (GHz): 4.6526, 1.01892, 0.84024
Dipole moment mu (Debye): 4.6078
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 1306.7177
Zero-point vibrational energy (Hartree): 0.124927
Internal energy at 0 K (Hartree): -437.909021
Internal energy at 298.15 K (Hartree): -437.900811
Enthalpy at 298.15 K (Hartree): -437.899867
Free energy at 298.15 K (Hartree): -437.942346
Heat capacity at 298.15 K (cal/mol K): 30.254
Atomization energy at 0 K (kcal/mol): -1639.9690436311
Atomization energy at 298.15 K (kcal/mol): -1649.037803699
Atomization enthalpy at 298.15 K (kcal/mol): -1657.927723702
Atomization free energy at 298.15 K (kcal/mol): -1531.118194946