Molecule SMILES: CC1=NOC(=N)N=C1C
Rotational constants A, B, C (GHz): 2.99597, 1.46788, 0.99735
Dipole moment mu (Debye): 4.7099
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0853
HOMO-LUMO gap (Hartree): 0.1627
Electronic spatial extent r2 (Bohr^2): 1153.082
Zero-point vibrational energy (Hartree): 0.122986
Internal energy at 0 K (Hartree): -434.056516
Internal energy at 298.15 K (Hartree): -434.048059
Enthalpy at 298.15 K (Hartree): -434.047115
Free energy at 298.15 K (Hartree): -434.090499
Heat capacity at 298.15 K (cal/mol K): 31.046
Atomization energy at 0 K (kcal/mol): -1571.648373747
Atomization energy at 298.15 K (kcal/mol): -1580.561511583
Atomization enthalpy at 298.15 K (kcal/mol): -1589.451431586
Atomization free energy at 298.15 K (kcal/mol): -1462.850235818