Molecule SMILES: c1c(noc(=O)n1)N
Rotational constants A, B, C (GHz): 5.85037, 1.67806, 1.30589
Dipole moment mu (Debye): 6.682
Isotropic polarizability alpha (Bohr^3): 56.42
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.1022
HOMO-LUMO gap (Hartree): 0.1553
Electronic spatial extent r2 (Bohr^2): 837.7801
Zero-point vibrational energy (Hartree): 0.072494
Internal energy at 0 K (Hartree): -430.71064
Internal energy at 298.15 K (Hartree): -430.704101
Enthalpy at 298.15 K (Hartree): -430.703157
Free energy at 298.15 K (Hartree): -430.74176
Heat capacity at 298.15 K (cal/mol K): 23.9
Atomization energy at 0 K (kcal/mol): -1122.465508876
Atomization energy at 298.15 K (kcal/mol): -1128.138190236
Atomization enthalpy at 298.15 K (kcal/mol): -1134.063757723
Atomization free energy at 298.15 K (kcal/mol): -1047.483830957