Molecule SMILES: CN(C)C(=O)C1CN1C
Rotational constants A, B, C (GHz): 2.90423, 1.08989, 0.9915
Dipole moment mu (Debye): 2.772
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1332.9487
Zero-point vibrational energy (Hartree): 0.181193
Internal energy at 0 K (Hartree): -420.398818
Internal energy at 298.15 K (Hartree): -420.388426
Enthalpy at 298.15 K (Hartree): -420.387482
Free energy at 298.15 K (Hartree): -420.434965
Heat capacity at 298.15 K (cal/mol K): 36.615
Atomization energy at 0 K (kcal/mol): -1934.364890981
Atomization energy at 298.15 K (kcal/mol): -1946.507190131
Atomization enthalpy at 298.15 K (kcal/mol): -1958.362090159
Atomization free energy at 298.15 K (kcal/mol): -1793.805385017