Molecule SMILES: CCCCC1COC1=O
Rotational constants A, B, C (GHz): 3.67178, 0.73329, 0.64232
Dipole moment mu (Debye): 3.882
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1777.6184
Zero-point vibrational energy (Hartree): 0.182006
Internal energy at 0 K (Hartree): -424.263672
Internal energy at 298.15 K (Hartree): -424.253934
Enthalpy at 298.15 K (Hartree): -424.252989
Free energy at 298.15 K (Hartree): -424.29948
Heat capacity at 298.15 K (cal/mol K): 34.578
Atomization energy at 0 K (kcal/mol): -2010.4346695061
Atomization energy at 298.15 K (kcal/mol): -2022.9879870511
Atomization enthalpy at 298.15 K (kcal/mol): -2034.8422595701
Atomization free energy at 298.15 K (kcal/mol): -1870.0226281571