Molecule SMILES: NC1=CC(=O)N=NO1
Rotational constants A, B, C (GHz): 2.24651, 1.29654, 0.84965
Dipole moment mu (Debye): 4.4038
Isotropic polarizability alpha (Bohr^3): 53.57
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1222.6097
Zero-point vibrational energy (Hartree): 0.066356
Internal energy at 0 K (Hartree): -430.798123
Internal energy at 298.15 K (Hartree): -430.787697
Enthalpy at 298.15 K (Hartree): -430.786753
Free energy at 298.15 K (Hartree): -430.839147
Heat capacity at 298.15 K (cal/mol K): 30.577
Atomization energy at 0 K (kcal/mol): -1177.361878723
Atomization energy at 298.15 K (kcal/mol): -1180.5954326
Atomization enthalpy at 298.15 K (kcal/mol): -1186.521000087
Atomization free energy at 298.15 K (kcal/mol): -1108.59504994