Molecule SMILES: CCCC(=O)C1CC1C
Rotational constants A, B, C (GHz): 3.80276, 0.73473, 0.70862
Dipole moment mu (Debye): 2.3991
Isotropic polarizability alpha (Bohr^3): 88.2
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1764.4842
Zero-point vibrational energy (Hartree): 0.203707
Internal energy at 0 K (Hartree): -388.314753
Internal energy at 298.15 K (Hartree): -388.304167
Enthalpy at 298.15 K (Hartree): -388.303223
Free energy at 298.15 K (Hartree): -388.351369
Heat capacity at 298.15 K (cal/mol K): 38.265
Atomization energy at 0 K (kcal/mol): -2178.821689584
Atomization energy at 298.15 K (kcal/mol): -2192.6206124941
Atomization enthalpy at 298.15 K (kcal/mol): -2205.661504532
Atomization free energy at 298.15 K (kcal/mol): -2025.801737407