Molecule SMILES: CCC(CC)C(O)C=O
Rotational constants A, B, C (GHz): 1.81177, 1.16374, 0.84434
Dipole moment mu (Debye): 2.1404
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1495.5162
Zero-point vibrational energy (Hartree): 0.202523
Internal energy at 0 K (Hartree): -425.445298
Internal energy at 298.15 K (Hartree): -425.43413
Enthalpy at 298.15 K (Hartree): -425.433186
Free energy at 298.15 K (Hartree): -425.4825
Heat capacity at 298.15 K (cal/mol K): 39.723
Atomization energy at 0 K (kcal/mol): -2124.0639992261
Atomization energy at 298.15 K (kcal/mol): -2137.4970843891
Atomization enthalpy at 298.15 K (kcal/mol): -2150.537976427
Atomization free energy at 298.15 K (kcal/mol): -1971.1557436511