Molecule SMILES: CCCCC(C)(O)C=O
Rotational constants A, B, C (GHz): 3.06879, 0.71442, 0.67415
Dipole moment mu (Debye): 2.9608
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1804.7612
Zero-point vibrational energy (Hartree): 0.201192
Internal energy at 0 K (Hartree): -425.446034
Internal energy at 298.15 K (Hartree): -425.434345
Enthalpy at 298.15 K (Hartree): -425.4334
Free energy at 298.15 K (Hartree): -425.483838
Heat capacity at 298.15 K (cal/mol K): 41.108
Atomization energy at 0 K (kcal/mol): -2124.5258458501
Atomization energy at 298.15 K (kcal/mol): -2137.6319988241
Atomization enthalpy at 298.15 K (kcal/mol): -2150.6722633531
Atomization free energy at 298.15 K (kcal/mol): -1971.9953506931