Molecule SMILES: CN(C)C(=O)C1CO1
Rotational constants A, B, C (GHz): 4.10142, 1.40273, 1.13836
Dipole moment mu (Debye): 4.576
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1064.1152
Zero-point vibrational energy (Hartree): 0.14052
Internal energy at 0 K (Hartree): -400.99275
Internal energy at 298.15 K (Hartree): -400.983673
Enthalpy at 298.15 K (Hartree): -400.982729
Free energy at 298.15 K (Hartree): -401.028077
Heat capacity at 298.15 K (cal/mol K): 30.526
Atomization energy at 0 K (kcal/mol): -1596.015175726
Atomization energy at 298.15 K (kcal/mol): -1605.427810726
Atomization enthalpy at 298.15 K (kcal/mol): -1614.911354243
Atomization free energy at 298.15 K (kcal/mol): -1484.176756692