Molecule SMILES: c1c(nnnn1)NC=O
Rotational constants A, B, C (GHz): 4.69141, 1.16014, 0.93013
Dipole moment mu (Debye): 6.9342
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0933
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 1130.1542
Zero-point vibrational energy (Hartree): 0.077094
Internal energy at 0 K (Hartree): -464.944882
Internal energy at 298.15 K (Hartree): -464.937496
Enthalpy at 298.15 K (Hartree): -464.936552
Free energy at 298.15 K (Hartree): -464.977922
Heat capacity at 298.15 K (cal/mol K): 25.603
Atomization energy at 0 K (kcal/mol): -1204.731311267
Atomization energy at 298.15 K (kcal/mol): -1210.761045248
Atomization enthalpy at 298.15 K (kcal/mol): -1217.278981231
Atomization free energy at 298.15 K (kcal/mol): -1121.467142057