Molecule SMILES: c1coc(c1N)NC=O
Rotational constants A, B, C (GHz): 3.14824, 1.4103, 1.01203
Dipole moment mu (Debye): 2.027
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.184
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1108.5209
Zero-point vibrational energy (Hartree): 0.114263
Internal energy at 0 K (Hartree): -453.990868
Internal energy at 298.15 K (Hartree): -453.983004
Enthalpy at 298.15 K (Hartree): -453.98206
Free energy at 298.15 K (Hartree): -454.023421
Heat capacity at 298.15 K (cal/mol K): 29.685
Atomization energy at 0 K (kcal/mol): -1542.72460141
Atomization energy at 298.15 K (kcal/mol): -1551.121299339
Atomization enthalpy at 298.15 K (kcal/mol): -1559.418223337
Atomization free energy at 298.15 K (kcal/mol): -1439.766689744