Molecule SMILES: c1nc(on1)NCC=O
Rotational constants A, B, C (GHz): 5.31095, 0.84224, 0.78022
Dipole moment mu (Debye): 2.2184
Isotropic polarizability alpha (Bohr^3): 65.38
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1382.5979
Zero-point vibrational energy (Hartree): 0.100594
Internal energy at 0 K (Hartree): -470.006548
Internal energy at 298.15 K (Hartree): -469.998319
Enthalpy at 298.15 K (Hartree): -469.997375
Free energy at 298.15 K (Hartree): -470.041699
Heat capacity at 298.15 K (cal/mol K): 27.99
Atomization energy at 0 K (kcal/mol): -1403.959771186
Atomization energy at 298.15 K (kcal/mol): -1411.238248077
Atomization enthalpy at 298.15 K (kcal/mol): -1418.94217607
Atomization free energy at 298.15 K (kcal/mol): -1309.009501869