Molecule SMILES: c1coc(n1)NC=O
Rotational constants A, B, C (GHz): 6.27237, 1.46713, 1.18903
Dipole moment mu (Debye): 4.4455
Isotropic polarizability alpha (Bohr^3): 59.69
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 918.766
Zero-point vibrational energy (Hartree): 0.085214
Internal energy at 0 K (Hartree): -414.706177
Internal energy at 298.15 K (Hartree): -414.699556
Enthalpy at 298.15 K (Hartree): -414.698612
Free energy at 298.15 K (Hartree): -414.737869
Heat capacity at 298.15 K (cal/mol K): 23.309
Atomization energy at 0 K (kcal/mol): -1268.269107553
Atomization energy at 298.15 K (kcal/mol): -1274.779513428
Atomization enthalpy at 298.15 K (kcal/mol): -1281.29807692
Atomization free energy at 298.15 K (kcal/mol): -1187.268990815