Molecule SMILES: c1c(ocn1)NC=O
Rotational constants A, B, C (GHz): 5.5239, 1.44104, 1.34352
Dipole moment mu (Debye): 3.6551
Isotropic polarizability alpha (Bohr^3): 57.03
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 884.7173
Zero-point vibrational energy (Hartree): 0.085155
Internal energy at 0 K (Hartree): -414.703548
Internal energy at 298.15 K (Hartree): -414.6968
Enthalpy at 298.15 K (Hartree): -414.695856
Free energy at 298.15 K (Hartree): -414.736104
Heat capacity at 298.15 K (cal/mol K): 23.204
Atomization energy at 0 K (kcal/mol): -1266.619386392
Atomization energy at 298.15 K (kcal/mol): -1273.050098624
Atomization enthalpy at 298.15 K (kcal/mol): -1279.568662116
Atomization free energy at 298.15 K (kcal/mol): -1186.16143743