Molecule SMILES: CN(C)C(=O)CCO
Rotational constants A, B, C (GHz): 4.30678, 1.0541, 0.86509
Dipole moment mu (Debye): 2.1081
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1327.2339
Zero-point vibrational energy (Hartree): 0.163462
Internal energy at 0 K (Hartree): -402.22168
Internal energy at 298.15 K (Hartree): -402.21154
Enthalpy at 298.15 K (Hartree): -402.210596
Free energy at 298.15 K (Hartree): -402.257463
Heat capacity at 298.15 K (cal/mol K): 34.267
Atomization energy at 0 K (kcal/mol): -1739.328191182
Atomization energy at 298.15 K (kcal/mol): -1749.850889603
Atomization enthalpy at 298.15 K (kcal/mol): -1760.52042513
Atomization free energy at 298.15 K (kcal/mol): -1614.40495448