Molecule SMILES: CCC(=O)NCC1CN1
Rotational constants A, B, C (GHz): 5.40194, 0.63493, 0.59118
Dipole moment mu (Debye): 2.3009
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1919.8754
Zero-point vibrational energy (Hartree): 0.182275
Internal energy at 0 K (Hartree): -420.41629
Internal energy at 298.15 K (Hartree): -420.406006
Enthalpy at 298.15 K (Hartree): -420.405062
Free energy at 298.15 K (Hartree): -420.453905
Heat capacity at 298.15 K (cal/mol K): 36.04
Atomization energy at 0 K (kcal/mol): -1945.328728229
Atomization energy at 298.15 K (kcal/mol): -1957.538798351
Atomization enthalpy at 298.15 K (kcal/mol): -1969.393698379
Atomization free energy at 298.15 K (kcal/mol): -1805.6904054771