Molecule SMILES: CC1(CNC(=O)NC1)O
Rotational constants A, B, C (GHz): 3.28096, 1.20745, 1.10039
Dipole moment mu (Debye): 3.7983
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1154.1467
Zero-point vibrational energy (Hartree): 0.160463
Internal energy at 0 K (Hartree): -456.397909
Internal energy at 298.15 K (Hartree): -456.388869
Enthalpy at 298.15 K (Hartree): -456.387925
Free energy at 298.15 K (Hartree): -456.431262
Heat capacity at 298.15 K (cal/mol K): 34.44
Atomization energy at 0 K (kcal/mol): -1797.4612524511
Atomization energy at 298.15 K (kcal/mol): -1808.674210772
Atomization enthalpy at 298.15 K (kcal/mol): -1819.34311879
Atomization free energy at 298.15 K (kcal/mol): -1668.263424441