Molecule SMILES: CN1C=CC(=N)N=C1O
Rotational constants A, B, C (GHz): 3.25395, 1.44428, 1.00662
Dipole moment mu (Debye): 5.4196
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1127.3738
Zero-point vibrational energy (Hartree): 0.12654
Internal energy at 0 K (Hartree): -434.116795
Internal energy at 298.15 K (Hartree): -434.108679
Enthalpy at 298.15 K (Hartree): -434.107735
Free energy at 298.15 K (Hartree): -434.150266
Heat capacity at 298.15 K (cal/mol K): 29.908
Atomization energy at 0 K (kcal/mol): -1609.473988758
Atomization energy at 298.15 K (kcal/mol): -1618.601107163
Atomization enthalpy at 298.15 K (kcal/mol): -1627.491027166
Atomization free energy at 298.15 K (kcal/mol): -1500.354566221