Molecule SMILES: CC1=NOC(=N)N=C1
Rotational constants A, B, C (GHz): 5.6885, 1.64227, 1.28453
Dipole moment mu (Debye): 4.2467
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0957
HOMO-LUMO gap (Hartree): 0.1594
Electronic spatial extent r2 (Bohr^2): 895.2727
Zero-point vibrational energy (Hartree): 0.095189
Internal energy at 0 K (Hartree): -394.756807
Internal energy at 298.15 K (Hartree): -394.749806
Enthalpy at 298.15 K (Hartree): -394.748862
Free energy at 298.15 K (Hartree): -394.78907
Heat capacity at 298.15 K (cal/mol K): 25.201
Atomization energy at 0 K (kcal/mol): -1287.768949728
Atomization energy at 298.15 K (kcal/mol): -1294.929454927
Atomization enthalpy at 298.15 K (kcal/mol): -1302.041014424
Atomization free energy at 298.15 K (kcal/mol): -1200.389576496