Molecule SMILES: CC1=CC(=N)N=NO1
Rotational constants A, B, C (GHz): 4.09381, 1.85952, 1.28893
Dipole moment mu (Debye): 2.5029
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0799
HOMO-LUMO gap (Hartree): 0.1645
Electronic spatial extent r2 (Bohr^2): 886.6773
Zero-point vibrational energy (Hartree): 0.094
Internal energy at 0 K (Hartree): -394.743734
Internal energy at 298.15 K (Hartree): -394.73643
Enthalpy at 298.15 K (Hartree): -394.735486
Free energy at 298.15 K (Hartree): -394.775507
Heat capacity at 298.15 K (cal/mol K): 26.319
Atomization energy at 0 K (kcal/mol): -1279.565524571
Atomization energy at 298.15 K (kcal/mol): -1286.535894543
Atomization enthalpy at 298.15 K (kcal/mol): -1293.64745404
Atomization free energy at 298.15 K (kcal/mol): -1191.8786719291