Molecule SMILES: CN(C)C(=O)CC1CN1
Rotational constants A, B, C (GHz): 2.90242, 1.02264, 0.84828
Dipole moment mu (Debye): 3.6301
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1432.8371
Zero-point vibrational energy (Hartree): 0.181917
Internal energy at 0 K (Hartree): -420.400907
Internal energy at 298.15 K (Hartree): -420.390548
Enthalpy at 298.15 K (Hartree): -420.389604
Free energy at 298.15 K (Hartree): -420.437806
Heat capacity at 298.15 K (cal/mol K): 36.072
Atomization energy at 0 K (kcal/mol): -1935.6757572821
Atomization energy at 298.15 K (kcal/mol): -1947.838764229
Atomization enthalpy at 298.15 K (kcal/mol): -1959.693664257
Atomization free energy at 298.15 K (kcal/mol): -1795.588138086