Molecule SMILES: C(c1nnon1)NC=O
Rotational constants A, B, C (GHz): 4.80824, 0.8871, 0.81941
Dipole moment mu (Debye): 3.0365
Isotropic polarizability alpha (Bohr^3): 60.82
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0824
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1317.2612
Zero-point vibrational energy (Hartree): 0.088955
Internal energy at 0 K (Hartree): -486.026908
Internal energy at 298.15 K (Hartree): -486.019042
Enthalpy at 298.15 K (Hartree): -486.018098
Free energy at 298.15 K (Hartree): -486.061594
Heat capacity at 298.15 K (cal/mol K): 26.615
Atomization energy at 0 K (kcal/mol): -1268.131683082
Atomization energy at 298.15 K (kcal/mol): -1274.748765487
Atomization enthalpy at 298.15 K (kcal/mol): -1281.859697475
Atomization free energy at 298.15 K (kcal/mol): -1179.2669960471