Molecule SMILES: CN(C)C(=O)C1CN1
Rotational constants A, B, C (GHz): 4.02473, 1.43104, 1.1522
Dipole moment mu (Debye): 3.8666
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1067.6026
Zero-point vibrational energy (Hartree): 0.153937
Internal energy at 0 K (Hartree): -381.121352
Internal energy at 298.15 K (Hartree): -381.112406
Enthalpy at 298.15 K (Hartree): -381.111462
Free energy at 298.15 K (Hartree): -381.155523
Heat capacity at 298.15 K (cal/mol K): 30.983
Atomization energy at 0 K (kcal/mol): -1664.443149649
Atomization energy at 298.15 K (kcal/mol): -1674.826541072
Atomization enthalpy at 298.15 K (kcal/mol): -1684.903080594
Atomization free energy at 298.15 K (kcal/mol): -1545.141766078