Molecule SMILES: CCC(C=O)C(C)C=O
Rotational constants A, B, C (GHz): 2.12916, 1.15093, 0.80217
Dipole moment mu (Debye): 4.262
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1460.4788
Zero-point vibrational energy (Hartree): 0.177855
Internal energy at 0 K (Hartree): -424.249076
Internal energy at 298.15 K (Hartree): -424.237837
Enthalpy at 298.15 K (Hartree): -424.236893
Free energy at 298.15 K (Hartree): -424.287663
Heat capacity at 298.15 K (cal/mol K): 38.096
Atomization energy at 0 K (kcal/mol): -2001.2755481421
Atomization energy at 298.15 K (kcal/mol): -2012.8869746781
Atomization enthalpy at 298.15 K (kcal/mol): -2024.7418747061
Atomization free energy at 298.15 K (kcal/mol): -1862.607354304