Molecule SMILES: c1c(c[nH]c1NC=O)N
Rotational constants A, B, C (GHz): 3.6658, 1.06447, 0.82723
Dipole moment mu (Debye): 4.5138
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.1714
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1317.0895
Zero-point vibrational energy (Hartree): 0.125443
Internal energy at 0 K (Hartree): -434.11429
Internal energy at 298.15 K (Hartree): -434.105412
Enthalpy at 298.15 K (Hartree): -434.104468
Free energy at 298.15 K (Hartree): -434.148254
Heat capacity at 298.15 K (cal/mol K): 32.48
Atomization energy at 0 K (kcal/mol): -1607.902078713
Atomization energy at 298.15 K (kcal/mol): -1616.55103526
Atomization enthalpy at 298.15 K (kcal/mol): -1625.440955263
Atomization free energy at 298.15 K (kcal/mol): -1499.092018113