Molecule SMILES: CCCC(CCC)C=O
Rotational constants A, B, C (GHz): 2.57902, 0.71373, 0.5873
Dipole moment mu (Debye): 2.5797
Isotropic polarizability alpha (Bohr^3): 90.84
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 2014.692
Zero-point vibrational energy (Hartree): 0.225913
Internal energy at 0 K (Hartree): -389.518278
Internal energy at 298.15 K (Hartree): -389.50649
Enthalpy at 298.15 K (Hartree): -389.505546
Free energy at 298.15 K (Hartree): -389.55688
Heat capacity at 298.15 K (cal/mol K): 40.978
Atomization energy at 0 K (kcal/mol): -2306.1928388951
Atomization energy at 298.15 K (kcal/mol): -2321.0146014751
Atomization enthalpy at 298.15 K (kcal/mol): -2335.241485523
Atomization free energy at 298.15 K (kcal/mol): -2141.04815782