Molecule SMILES: CC(C)C(=O)C(C)C=O
Rotational constants A, B, C (GHz): 2.23601, 1.18248, 0.90664
Dipole moment mu (Debye): 2.12
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1382.184
Zero-point vibrational energy (Hartree): 0.17833
Internal energy at 0 K (Hartree): -424.265133
Internal energy at 298.15 K (Hartree): -424.25408
Enthalpy at 298.15 K (Hartree): -424.253136
Free energy at 298.15 K (Hartree): -424.302085
Heat capacity at 298.15 K (cal/mol K): 38.476
Atomization energy at 0 K (kcal/mol): -2011.3514601551
Atomization energy at 298.15 K (kcal/mol): -2023.079603365
Atomization enthalpy at 298.15 K (kcal/mol): -2034.934503393
Atomization free energy at 298.15 K (kcal/mol): -1871.657289102