Molecule SMILES: CCCC(=O)N1CC1C
Rotational constants A, B, C (GHz): 3.71517, 0.80281, 0.72114
Dipole moment mu (Debye): 3.0052
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1681.3104
Zero-point vibrational energy (Hartree): 0.191994
Internal energy at 0 K (Hartree): -404.36353
Internal energy at 298.15 K (Hartree): -404.352974
Enthalpy at 298.15 K (Hartree): -404.35203
Free energy at 298.15 K (Hartree): -404.40042
Heat capacity at 298.15 K (cal/mol K): 37.36
Atomization energy at 0 K (kcal/mol): -2060.8255247331
Atomization energy at 298.15 K (kcal/mol): -2073.7540926601
Atomization enthalpy at 298.15 K (kcal/mol): -2086.201988693
Atomization free energy at 298.15 K (kcal/mol): -1914.354883989