Molecule SMILES: NC(=O)NC1CC1CO
Rotational constants A, B, C (GHz): 2.81308, 0.96659, 0.835
Dipole moment mu (Debye): 3.524
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1420.1686
Zero-point vibrational energy (Hartree): 0.159159
Internal energy at 0 K (Hartree): -456.358775
Internal energy at 298.15 K (Hartree): -456.348896
Enthalpy at 298.15 K (Hartree): -456.347952
Free energy at 298.15 K (Hartree): -456.394313
Heat capacity at 298.15 K (cal/mol K): 35.854
Atomization energy at 0 K (kcal/mol): -1772.904315245
Atomization energy at 298.15 K (kcal/mol): -1783.590793515
Atomization enthalpy at 298.15 K (kcal/mol): -1794.259701533
Atomization free energy at 298.15 K (kcal/mol): -1645.0775944