Molecule SMILES: OC1CC2NC2C=C1
Rotational constants A, B, C (GHz): 4.08151, 1.76768, 1.36447
Dipole moment mu (Debye): 2.5132
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 903.3705
Zero-point vibrational energy (Hartree): 0.144159
Internal energy at 0 K (Hartree): -363.838406
Internal energy at 298.15 K (Hartree): -363.831377
Enthalpy at 298.15 K (Hartree): -363.830432
Free energy at 298.15 K (Hartree): -363.869489
Heat capacity at 298.15 K (cal/mol K): 27.673
Atomization energy at 0 K (kcal/mol): -1635.8387793931
Atomization energy at 298.15 K (kcal/mol): -1646.537180334
Atomization enthalpy at 298.15 K (kcal/mol): -1656.020096342
Atomization free energy at 298.15 K (kcal/mol): -1521.593235835