Molecule SMILES: NC1=C(C=O)N=NO1
Rotational constants A, B, C (GHz): 2.99104, 1.86287, 1.15115
Dipole moment mu (Debye): 3.2829
Isotropic polarizability alpha (Bohr^3): 60.04
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0805
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 925.5421
Zero-point vibrational energy (Hartree): 0.07016
Internal energy at 0 K (Hartree): -430.737425
Internal energy at 298.15 K (Hartree): -430.729433
Enthalpy at 298.15 K (Hartree): -430.728489
Free energy at 298.15 K (Hartree): -430.770362
Heat capacity at 298.15 K (cal/mol K): 26.976
Atomization energy at 0 K (kcal/mol): -1139.273337441
Atomization energy at 298.15 K (kcal/mol): -1144.034248224
Atomization enthalpy at 298.15 K (kcal/mol): -1149.9598157111
Atomization free energy at 298.15 K (kcal/mol): -1065.431843375