Molecule SMILES: N=C1NC(=O)N=NO1
Rotational constants A, B, C (GHz): 4.06057, 2.06063, 1.36694
Dipole moment mu (Debye): 1.3691
Isotropic polarizability alpha (Bohr^3): 54.21
HOMO energy (Hartree): -0.2863
LUMO energy (Hartree): -0.114
HOMO-LUMO gap (Hartree): 0.1723
Electronic spatial extent r2 (Bohr^2): 787.8436
Zero-point vibrational energy (Hartree): 0.059717
Internal energy at 0 K (Hartree): -446.755759
Internal energy at 298.15 K (Hartree): -446.749156
Enthalpy at 298.15 K (Hartree): -446.748212
Free energy at 298.15 K (Hartree): -446.787098
Heat capacity at 298.15 K (cal/mol K): 23.285
Atomization energy at 0 K (kcal/mol): -1002.173916103
Atomization energy at 298.15 K (kcal/mol): -1006.917256634
Atomization enthalpy at 298.15 K (kcal/mol): -1012.249828116
Atomization free energy at 298.15 K (kcal/mol): -933.707036622