Molecule SMILES: CCCCC(=O)C1CO1
Rotational constants A, B, C (GHz): 3.66045, 0.68438, 0.60909
Dipole moment mu (Debye): 1.9192
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1878.2205
Zero-point vibrational energy (Hartree): 0.179839
Internal energy at 0 K (Hartree): -424.227592
Internal energy at 298.15 K (Hartree): -424.217301
Enthalpy at 298.15 K (Hartree): -424.216357
Free energy at 298.15 K (Hartree): -424.264371
Heat capacity at 298.15 K (cal/mol K): 36.036
Atomization energy at 0 K (kcal/mol): -1987.7941447861
Atomization energy at 298.15 K (kcal/mol): -2000.0004498541
Atomization enthalpy at 298.15 K (kcal/mol): -2011.8553498821
Atomization free energy at 298.15 K (kcal/mol): -1847.991414676