Molecule SMILES: c1c(=NO)c(n[nH]n1)N
Rotational constants A, B, C (GHz): 2.65999, 1.6111, 1.0039
Dipole moment mu (Debye): 1.7492
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.1874
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.157
Electronic spatial extent r2 (Bohr^2): 1082.018
Zero-point vibrational energy (Hartree): 0.102764
Internal energy at 0 K (Hartree): -466.128985
Internal energy at 298.15 K (Hartree): -466.121065
Enthalpy at 298.15 K (Hartree): -466.12012
Free energy at 298.15 K (Hartree): -466.16115
Heat capacity at 298.15 K (cal/mol K): 30.168
Atomization energy at 0 K (kcal/mol): -1319.91498078
Atomization energy at 298.15 K (kcal/mol): -1327.386730443
Atomization enthalpy at 298.15 K (kcal/mol): -1335.090030927
Atomization free energy at 298.15 K (kcal/mol): -1222.730779423