Molecule SMILES: C1Cn2c(noc2=O)N1
Rotational constants A, B, C (GHz): 3.36727, 1.67035, 1.13907
Dipole moment mu (Debye): 7.0446
Isotropic polarizability alpha (Bohr^3): 63.06
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 984.8581
Zero-point vibrational energy (Hartree): 0.104311
Internal energy at 0 K (Hartree): -470.023256
Internal energy at 298.15 K (Hartree): -470.016463
Enthalpy at 298.15 K (Hartree): -470.015519
Free energy at 298.15 K (Hartree): -470.054692
Heat capacity at 298.15 K (cal/mol K): 25.472
Atomization energy at 0 K (kcal/mol): -1414.444191558
Atomization energy at 298.15 K (kcal/mol): -1422.623771373
Atomization enthalpy at 298.15 K (kcal/mol): -1430.327699366
Atomization free energy at 298.15 K (kcal/mol): -1317.162726306