Molecule SMILES: CCCCC1CCC1=O
Rotational constants A, B, C (GHz): 3.65363, 0.72152, 0.63181
Dipole moment mu (Debye): 2.5424
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1850.3128
Zero-point vibrational energy (Hartree): 0.204196
Internal energy at 0 K (Hartree): -388.313108
Internal energy at 298.15 K (Hartree): -388.302816
Enthalpy at 298.15 K (Hartree): -388.301872
Free energy at 298.15 K (Hartree): -388.349582
Heat capacity at 298.15 K (cal/mol K): 37.068
Atomization energy at 0 K (kcal/mol): -2177.7894372791
Atomization energy at 298.15 K (kcal/mol): -2191.7728478351
Atomization enthalpy at 298.15 K (kcal/mol): -2204.813739873
Atomization free energy at 298.15 K (kcal/mol): -2024.6803788241