Molecule SMILES: c1nc(on1)NC=O
Rotational constants A, B, C (GHz): 6.20454, 1.55562, 1.24378
Dipole moment mu (Debye): 4.0952
Isotropic polarizability alpha (Bohr^3): 55.4
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 870.1343
Zero-point vibrational energy (Hartree): 0.073597
Internal energy at 0 K (Hartree): -430.737852
Internal energy at 298.15 K (Hartree): -430.731469
Enthalpy at 298.15 K (Hartree): -430.730525
Free energy at 298.15 K (Hartree): -430.76913
Heat capacity at 298.15 K (cal/mol K): 22.04
Atomization energy at 0 K (kcal/mol): -1139.541283784
Atomization energy at 298.15 K (kcal/mol): -1145.311856548
Atomization enthalpy at 298.15 K (kcal/mol): -1151.237424035
Atomization free energy at 298.15 K (kcal/mol): -1064.658752287