Molecule SMILES: CN=C1C=C(C)ON=N1
Rotational constants A, B, C (GHz): 3.90382, 1.1204, 0.88001
Dipole moment mu (Debye): 1.5237
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0763
HOMO-LUMO gap (Hartree): 0.1522
Electronic spatial extent r2 (Bohr^2): 1296.3068
Zero-point vibrational energy (Hartree): 0.120724
Internal energy at 0 K (Hartree): -434.027603
Internal energy at 298.15 K (Hartree): -434.018292
Enthalpy at 298.15 K (Hartree): -434.017348
Free energy at 298.15 K (Hartree): -434.062167
Heat capacity at 298.15 K (cal/mol K): 32.473
Atomization energy at 0 K (kcal/mol): -1553.50520603
Atomization energy at 298.15 K (kcal/mol): -1561.88245118
Atomization enthalpy at 298.15 K (kcal/mol): -1570.772371183
Atomization free energy at 298.15 K (kcal/mol): -1445.07165083