Molecule SMILES: CCCC1CCC1=O
Rotational constants A, B, C (GHz): 3.96481, 1.16329, 0.95793
Dipole moment mu (Debye): 2.5388
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1268.0249
Zero-point vibrational energy (Hartree): 0.175892
Internal energy at 0 K (Hartree): -349.024534
Internal energy at 298.15 K (Hartree): -349.015622
Enthalpy at 298.15 K (Hartree): -349.014678
Free energy at 298.15 K (Hartree): -349.058693
Heat capacity at 298.15 K (cal/mol K): 32.167
Atomization energy at 0 K (kcal/mol): -1900.8973259751
Atomization energy at 298.15 K (kcal/mol): -1913.0804132101
Atomization enthalpy at 298.15 K (kcal/mol): -1924.342944742
Atomization free energy at 298.15 K (kcal/mol): -1768.8336643621