Molecule SMILES: CC1(O)CCCC1=O
Rotational constants A, B, C (GHz): 2.59224, 2.21524, 1.62351
Dipole moment mu (Debye): 2.5466
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 875.4788
Zero-point vibrational energy (Hartree): 0.153154
Internal energy at 0 K (Hartree): -384.980964
Internal energy at 298.15 K (Hartree): -384.972887
Enthalpy at 298.15 K (Hartree): -384.971942
Free energy at 298.15 K (Hartree): -385.013164
Heat capacity at 298.15 K (cal/mol K): 30.846
Atomization energy at 0 K (kcal/mol): -1737.223525996
Atomization energy at 298.15 K (kcal/mol): -1748.152850249
Atomization enthalpy at 298.15 K (kcal/mol): -1758.228762262
Atomization free energy at 298.15 K (kcal/mol): -1617.045512352