Molecule SMILES: c1c(nno1)NC=O
Rotational constants A, B, C (GHz): 6.09721, 1.50216, 1.20523
Dipole moment mu (Debye): 2.8518
Isotropic polarizability alpha (Bohr^3): 54.58
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 884.78
Zero-point vibrational energy (Hartree): 0.072779
Internal energy at 0 K (Hartree): -430.715723
Internal energy at 298.15 K (Hartree): -430.709354
Enthalpy at 298.15 K (Hartree): -430.70841
Free energy at 298.15 K (Hartree): -430.74674
Heat capacity at 298.15 K (cal/mol K): 22.555
Atomization energy at 0 K (kcal/mol): -1125.6551371231
Atomization energy at 298.15 K (kcal/mol): -1131.4344950131
Atomization enthalpy at 298.15 K (kcal/mol): -1137.3600625
Atomization free energy at 298.15 K (kcal/mol): -1050.608825777