Molecule SMILES: CN=C1ON=C(C)C=N1
Rotational constants A, B, C (GHz): 4.78628, 1.09605, 0.90181
Dipole moment mu (Debye): 3.6518
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0905
HOMO-LUMO gap (Hartree): 0.1525
Electronic spatial extent r2 (Bohr^2): 1275.4811
Zero-point vibrational energy (Hartree): 0.122539
Internal energy at 0 K (Hartree): -434.040266
Internal energy at 298.15 K (Hartree): -434.031558
Enthalpy at 298.15 K (Hartree): -434.030614
Free energy at 298.15 K (Hartree): -434.074736
Heat capacity at 298.15 K (cal/mol K): 30.862
Atomization energy at 0 K (kcal/mol): -1561.451352497
Atomization energy at 298.15 K (kcal/mol): -1570.206985574
Atomization enthalpy at 298.15 K (kcal/mol): -1579.096905577
Atomization free energy at 298.15 K (kcal/mol): -1452.958811451