Molecule SMILES: CCNC(=O)CC1CN1
Rotational constants A, B, C (GHz): 2.70292, 0.93317, 0.74785
Dipole moment mu (Debye): 2.4175
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1575.8624
Zero-point vibrational energy (Hartree): 0.182784
Internal energy at 0 K (Hartree): -420.416586
Internal energy at 298.15 K (Hartree): -420.406536
Enthalpy at 298.15 K (Hartree): -420.405592
Free energy at 298.15 K (Hartree): -420.453399
Heat capacity at 298.15 K (cal/mol K): 35.783
Atomization energy at 0 K (kcal/mol): -1945.514470893
Atomization energy at 298.15 K (kcal/mol): -1957.871378121
Atomization enthalpy at 298.15 K (kcal/mol): -1969.726278149
Atomization free energy at 298.15 K (kcal/mol): -1805.372885923