Molecule SMILES: CCCCC12CC1CO2
Rotational constants A, B, C (GHz): 4.52818, 0.7048, 0.67579
Dipole moment mu (Debye): 1.5002
Isotropic polarizability alpha (Bohr^3): 87.08
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1792.7292
Zero-point vibrational energy (Hartree): 0.204981
Internal energy at 0 K (Hartree): -388.257963
Internal energy at 298.15 K (Hartree): -388.248301
Enthalpy at 298.15 K (Hartree): -388.247357
Free energy at 298.15 K (Hartree): -388.29323
Heat capacity at 298.15 K (cal/mol K): 35.965
Atomization energy at 0 K (kcal/mol): -2143.1854534741
Atomization energy at 298.15 K (kcal/mol): -2157.5641947001
Atomization enthalpy at 298.15 K (kcal/mol): -2170.605086738
Atomization free energy at 298.15 K (kcal/mol): -1989.3189916561