Molecule SMILES: CCC(C1CO1)C(C)=O
Rotational constants A, B, C (GHz): 1.9187, 1.29433, 0.93195
Dipole moment mu (Debye): 2.2243
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1363.1846
Zero-point vibrational energy (Hartree): 0.179246
Internal energy at 0 K (Hartree): -424.227732
Internal energy at 298.15 K (Hartree): -424.217184
Enthalpy at 298.15 K (Hartree): -424.21624
Free energy at 298.15 K (Hartree): -424.264616
Heat capacity at 298.15 K (cal/mol K): 36.882
Atomization energy at 0 K (kcal/mol): -1987.8819960461
Atomization energy at 298.15 K (kcal/mol): -1999.927031301
Atomization enthalpy at 298.15 K (kcal/mol): -2011.7819313291
Atomization free energy at 298.15 K (kcal/mol): -1848.145154381