Molecule SMILES: CCCC(=O)CC1CN1
Rotational constants A, B, C (GHz): 2.72859, 0.82465, 0.668
Dipole moment mu (Debye): 2.4106
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1741.5102
Zero-point vibrational energy (Hartree): 0.192607
Internal energy at 0 K (Hartree): -404.344772
Internal energy at 298.15 K (Hartree): -404.334333
Enthalpy at 298.15 K (Hartree): -404.333389
Free energy at 298.15 K (Hartree): -404.382282
Heat capacity at 298.15 K (cal/mol K): 36.765
Atomization energy at 0 K (kcal/mol): -2049.054710911
Atomization energy at 298.15 K (kcal/mol): -2062.0566973911
Atomization enthalpy at 298.15 K (kcal/mol): -2074.504593424
Atomization free energy at 298.15 K (kcal/mol): -1902.973125747