Molecule SMILES: CCC(CC)(C=O)C=O
Rotational constants A, B, C (GHz): 1.77684, 1.50394, 1.04013
Dipole moment mu (Debye): 1.9004
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1272.6016
Zero-point vibrational energy (Hartree): 0.178173
Internal energy at 0 K (Hartree): -424.24766
Internal energy at 298.15 K (Hartree): -424.236693
Enthalpy at 298.15 K (Hartree): -424.235748
Free energy at 298.15 K (Hartree): -424.284121
Heat capacity at 298.15 K (cal/mol K): 38.348
Atomization energy at 0 K (kcal/mol): -2000.3869953981
Atomization energy at 298.15 K (kcal/mol): -2012.1691043821
Atomization enthalpy at 298.15 K (kcal/mol): -2024.023376901
Atomization free energy at 298.15 K (kcal/mol): -1860.3847174261