Molecule SMILES: N=C1N=NON=CC1=O
Rotational constants A, B, C (GHz): 2.35325, 1.83213, 1.18838
Dipole moment mu (Debye): 1.8301
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.1162
HOMO-LUMO gap (Hartree): 0.1356
Electronic spatial extent r2 (Bohr^2): 959.2761
Zero-point vibrational energy (Hartree): 0.061936
Internal energy at 0 K (Hartree): -484.744516
Internal energy at 298.15 K (Hartree): -484.73662
Enthalpy at 298.15 K (Hartree): -484.735676
Free energy at 298.15 K (Hartree): -484.777506
Heat capacity at 298.15 K (cal/mol K): 27.659
Atomization energy at 0 K (kcal/mol): -1091.270781468
Atomization energy at 298.15 K (kcal/mol): -1096.091933115
Atomization enthalpy at 298.15 K (kcal/mol): -1102.016873093
Atomization free energy at 298.15 K (kcal/mol): -1014.712800941