Molecule SMILES: N=C1OCC2=C1C=CN2
Rotational constants A, B, C (GHz): 3.40545, 1.62487, 1.10769
Dipole moment mu (Debye): 5.3753
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1020.5089
Zero-point vibrational energy (Hartree): 0.116499
Internal energy at 0 K (Hartree): -416.854354
Internal energy at 298.15 K (Hartree): -416.847627
Enthalpy at 298.15 K (Hartree): -416.846683
Free energy at 298.15 K (Hartree): -416.885418
Heat capacity at 298.15 K (cal/mol K): 26.525
Atomization energy at 0 K (kcal/mol): -1593.736690547
Atomization energy at 298.15 K (kcal/mol): -1602.847493718
Atomization enthalpy at 298.15 K (kcal/mol): -1611.144417716
Atomization free energy at 298.15 K (kcal/mol): -1490.100441652