Molecule SMILES: CC(=O)CCCC1CO1
Rotational constants A, B, C (GHz): 5.4112, 0.55114, 0.52589
Dipole moment mu (Debye): 3.7217
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 2104.3496
Zero-point vibrational energy (Hartree): 0.179298
Internal energy at 0 K (Hartree): -424.229907
Internal energy at 298.15 K (Hartree): -424.219394
Enthalpy at 298.15 K (Hartree): -424.218449
Free energy at 298.15 K (Hartree): -424.267655
Heat capacity at 298.15 K (cal/mol K): 36.214
Atomization energy at 0 K (kcal/mol): -1989.2468281211
Atomization energy at 298.15 K (kcal/mol): -2001.3138261911
Atomization enthalpy at 298.15 K (kcal/mol): -2013.16809871
Atomization free energy at 298.15 K (kcal/mol): -1850.0521542321