Molecule SMILES: c1c(c(on1)NC=O)N
Rotational constants A, B, C (GHz): 3.09473, 1.31783, 0.92883
Dipole moment mu (Debye): 6.4061
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1167.2874
Zero-point vibrational energy (Hartree): 0.101873
Internal energy at 0 K (Hartree): -470.007418
Internal energy at 298.15 K (Hartree): -469.999359
Enthalpy at 298.15 K (Hartree): -469.998415
Free energy at 298.15 K (Hartree): -470.040821
Heat capacity at 298.15 K (cal/mol K): 28.742
Atomization energy at 0 K (kcal/mol): -1404.505704016
Atomization energy at 298.15 K (kcal/mol): -1411.890857437
Atomization enthalpy at 298.15 K (kcal/mol): -1419.59478543
Atomization free energy at 298.15 K (kcal/mol): -1308.458548967