Molecule SMILES: COC(=O)NC=O
Rotational constants A, B, C (GHz): 8.49953, 1.55421, 1.32492
Dipole moment mu (Debye): 4.8191
Isotropic polarizability alpha (Bohr^3): 49.43
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 847.1845
Zero-point vibrational energy (Hartree): 0.089124
Internal energy at 0 K (Hartree): -397.707881
Internal energy at 298.15 K (Hartree): -397.700373
Enthalpy at 298.15 K (Hartree): -397.699429
Free energy at 298.15 K (Hartree): -397.740254
Heat capacity at 298.15 K (cal/mol K): 24.238
Atomization energy at 0 K (kcal/mol): -1185.114752418
Atomization energy at 298.15 K (kcal/mol): -1191.067930301
Atomization enthalpy at 298.15 K (kcal/mol): -1197.587121302
Atomization free energy at 298.15 K (kcal/mol): -1107.035690075