Molecule SMILES: CC1=CC(=N)ON=N1
Rotational constants A, B, C (GHz): 4.06706, 1.87377, 1.29301
Dipole moment mu (Debye): 2.8592
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0927
HOMO-LUMO gap (Hartree): 0.1642
Electronic spatial extent r2 (Bohr^2): 885.6472
Zero-point vibrational energy (Hartree): 0.094338
Internal energy at 0 K (Hartree): -394.745667
Internal energy at 298.15 K (Hartree): -394.738527
Enthalpy at 298.15 K (Hartree): -394.737583
Free energy at 298.15 K (Hartree): -394.777141
Heat capacity at 298.15 K (cal/mol K): 25.928
Atomization energy at 0 K (kcal/mol): -1280.7784994681
Atomization energy at 298.15 K (kcal/mol): -1287.851780916
Atomization enthalpy at 298.15 K (kcal/mol): -1294.963340413
Atomization free energy at 298.15 K (kcal/mol): -1192.904021635