Molecule SMILES: CNC1=COC(=N)C=C1
Rotational constants A, B, C (GHz): 4.73408, 1.0314, 0.85262
Dipole moment mu (Debye): 4.5438
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.1885
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.1488
Electronic spatial extent r2 (Bohr^2): 1323.2501
Zero-point vibrational energy (Hartree): 0.137369
Internal energy at 0 K (Hartree): -418.028137
Internal energy at 298.15 K (Hartree): -418.019967
Enthalpy at 298.15 K (Hartree): -418.019023
Free energy at 298.15 K (Hartree): -418.060902
Heat capacity at 298.15 K (cal/mol K): 31.14
Atomization energy at 0 K (kcal/mol): -1702.4444671801
Atomization energy at 298.15 K (kcal/mol): -1712.426880352
Atomization enthalpy at 298.15 K (kcal/mol): -1721.90979636
Atomization free energy at 298.15 K (kcal/mol): -1586.504649322