Molecule SMILES: CNC(=O)N(C)CCO
Rotational constants A, B, C (GHz): 3.17745, 0.91753, 0.80109
Dipole moment mu (Debye): 2.5213
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1508.55
Zero-point vibrational energy (Hartree): 0.180911
Internal energy at 0 K (Hartree): -457.56983
Internal energy at 298.15 K (Hartree): -457.558369
Enthalpy at 298.15 K (Hartree): -457.557425
Free energy at 298.15 K (Hartree): -457.608149
Heat capacity at 298.15 K (cal/mol K): 38.672
Atomization energy at 0 K (kcal/mol): -1905.000607326
Atomization energy at 298.15 K (kcal/mol): -1916.471471846
Atomization enthalpy at 298.15 K (kcal/mol): -1928.326371874
Atomization free energy at 298.15 K (kcal/mol): -1765.548027238