Molecule SMILES: c1coc(n1)CNC=O
Rotational constants A, B, C (GHz): 6.52645, 0.80811, 0.72226
Dipole moment mu (Debye): 4.0034
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1460.0295
Zero-point vibrational energy (Hartree): 0.113779
Internal energy at 0 K (Hartree): -454.000365
Internal energy at 298.15 K (Hartree): -453.992268
Enthalpy at 298.15 K (Hartree): -453.991324
Free energy at 298.15 K (Hartree): -454.035212
Heat capacity at 298.15 K (cal/mol K): 28.013
Atomization energy at 0 K (kcal/mol): -1548.684054383
Atomization energy at 298.15 K (kcal/mol): -1556.9345427151
Atomization enthalpy at 298.15 K (kcal/mol): -1565.231466713
Atomization free energy at 298.15 K (kcal/mol): -1447.165648363