Molecule SMILES: c1c(c(=O)nno1)N
Rotational constants A, B, C (GHz): 3.52275, 2.3674, 1.4174
Dipole moment mu (Debye): 4.9375
Isotropic polarizability alpha (Bohr^3): 59.48
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0859
HOMO-LUMO gap (Hartree): 0.1488
Electronic spatial extent r2 (Bohr^2): 775.8766
Zero-point vibrational energy (Hartree): 0.071286
Internal energy at 0 K (Hartree): -430.682444
Internal energy at 298.15 K (Hartree): -430.675757
Enthalpy at 298.15 K (Hartree): -430.674813
Free energy at 298.15 K (Hartree): -430.713165
Heat capacity at 298.15 K (cal/mol K): 24.915
Atomization energy at 0 K (kcal/mol): -1104.772265112
Atomization energy at 298.15 K (kcal/mol): -1110.35207514
Atomization enthalpy at 298.15 K (kcal/mol): -1116.277642627
Atomization free energy at 298.15 K (kcal/mol): -1029.540211102