Molecule SMILES: CCC(C)(C)C(=O)C=O
Rotational constants A, B, C (GHz): 2.61264, 1.14625, 0.97428
Dipole moment mu (Debye): 1.2603
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0934
HOMO-LUMO gap (Hartree): 0.1535
Electronic spatial extent r2 (Bohr^2): 1316.0974
Zero-point vibrational energy (Hartree): 0.178407
Internal energy at 0 K (Hartree): -424.253685
Internal energy at 298.15 K (Hartree): -424.24285
Enthalpy at 298.15 K (Hartree): -424.241906
Free energy at 298.15 K (Hartree): -424.28958
Heat capacity at 298.15 K (cal/mol K): 38.793
Atomization energy at 0 K (kcal/mol): -2004.1677371231
Atomization energy at 298.15 K (kcal/mol): -2016.0326772951
Atomization enthalpy at 298.15 K (kcal/mol): -2027.887577323
Atomization free energy at 298.15 K (kcal/mol): -1863.8102890571