Molecule SMILES: CC(C)(CCC=O)O
Rotational constants A, B, C (GHz): 4.19223, 0.91679, 0.90378
Dipole moment mu (Debye): 3.1944
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1357.1516
Zero-point vibrational energy (Hartree): 0.173126
Internal energy at 0 K (Hartree): -386.159601
Internal energy at 298.15 K (Hartree): -386.149668
Enthalpy at 298.15 K (Hartree): -386.148724
Free energy at 298.15 K (Hartree): -386.194555
Heat capacity at 298.15 K (cal/mol K): 35.778
Atomization energy at 0 K (kcal/mol): -1848.9772313151
Atomization energy at 298.15 K (kcal/mol): -1860.519004352
Atomization enthalpy at 298.15 K (kcal/mol): -1871.781535884
Atomization free energy at 298.15 K (kcal/mol): -1717.156415685