Molecule SMILES: CC1CN(C1)CC(=O)N
Rotational constants A, B, C (GHz): 4.06243, 0.82865, 0.77099
Dipole moment mu (Debye): 3.9387
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1540.4351
Zero-point vibrational energy (Hartree): 0.182287
Internal energy at 0 K (Hartree): -420.421961
Internal energy at 298.15 K (Hartree): -420.412201
Enthalpy at 298.15 K (Hartree): -420.411257
Free energy at 298.15 K (Hartree): -420.457286
Heat capacity at 298.15 K (cal/mol K): 35.798
Atomization energy at 0 K (kcal/mol): -1948.8873317681
Atomization energy at 298.15 K (kcal/mol): -1961.426216606
Atomization enthalpy at 298.15 K (kcal/mol): -1973.281116634
Atomization free energy at 298.15 K (kcal/mol): -1807.8120134061