Molecule SMILES: CN=C1OC=C(N)C=C1
Rotational constants A, B, C (GHz): 4.75618, 1.04912, 0.86536
Dipole moment mu (Debye): 3.8405
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.1488
Electronic spatial extent r2 (Bohr^2): 1313.7463
Zero-point vibrational energy (Hartree): 0.136413
Internal energy at 0 K (Hartree): -418.028974
Internal energy at 298.15 K (Hartree): -418.020362
Enthalpy at 298.15 K (Hartree): -418.019418
Free energy at 298.15 K (Hartree): -418.062264
Heat capacity at 298.15 K (cal/mol K): 32.055
Atomization energy at 0 K (kcal/mol): -1702.969692213
Atomization energy at 298.15 K (kcal/mol): -1712.674746407
Atomization enthalpy at 298.15 K (kcal/mol): -1722.157662415
Atomization free energy at 298.15 K (kcal/mol): -1587.35931658