Molecule SMILES: CCC(C)CC(=O)C=O
Rotational constants A, B, C (GHz): 3.28449, 0.75116, 0.6783
Dipole moment mu (Debye): 1.1421
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0941
HOMO-LUMO gap (Hartree): 0.156
Electronic spatial extent r2 (Bohr^2): 1722.7095
Zero-point vibrational energy (Hartree): 0.178568
Internal energy at 0 K (Hartree): -424.257283
Internal energy at 298.15 K (Hartree): -424.246459
Enthalpy at 298.15 K (Hartree): -424.245514
Free energy at 298.15 K (Hartree): -424.294386
Heat capacity at 298.15 K (cal/mol K): 37.763
Atomization energy at 0 K (kcal/mol): -2006.425514505
Atomization energy at 298.15 K (kcal/mol): -2018.2973572761
Atomization enthalpy at 298.15 K (kcal/mol): -2030.1516297951
Atomization free energy at 298.15 K (kcal/mol): -1866.826097311