Molecule SMILES: CCC(C)(C=O)N1CC1
Rotational constants A, B, C (GHz): 2.28526, 1.28161, 1.16821
Dipole moment mu (Debye): 1.7287
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1238.5059
Zero-point vibrational energy (Hartree): 0.191069
Internal energy at 0 K (Hartree): -404.324774
Internal energy at 298.15 K (Hartree): -404.314382
Enthalpy at 298.15 K (Hartree): -404.313437
Free energy at 298.15 K (Hartree): -404.360393
Heat capacity at 298.15 K (cal/mol K): 38.015
Atomization energy at 0 K (kcal/mol): -2036.5057859291
Atomization energy at 298.15 K (kcal/mol): -2049.5372653321
Atomization enthalpy at 298.15 K (kcal/mol): -2061.984533856
Atomization free energy at 298.15 K (kcal/mol): -1889.2375812461