Molecule SMILES: CNC(=O)C(C)CCO
Rotational constants A, B, C (GHz): 2.9104, 0.73542, 0.67151
Dipole moment mu (Debye): 2.4394
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1774.206
Zero-point vibrational energy (Hartree): 0.192177
Internal energy at 0 K (Hartree): -441.51732
Internal energy at 298.15 K (Hartree): -441.505775
Enthalpy at 298.15 K (Hartree): -441.504831
Free energy at 298.15 K (Hartree): -441.555745
Heat capacity at 298.15 K (cal/mol K): 39.64
Atomization energy at 0 K (kcal/mol): -2020.65428108
Atomization energy at 298.15 K (kcal/mol): -2032.961615097
Atomization enthalpy at 298.15 K (kcal/mol): -2045.40951113
Atomization free energy at 298.15 K (kcal/mol): -1874.890842979