Molecule SMILES: CCC(C)CC=O
Rotational constants A, B, C (GHz): 6.54277, 1.1887, 1.08159
Dipole moment mu (Debye): 2.8115
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1111.1501
Zero-point vibrational energy (Hartree): 0.169072
Internal energy at 0 K (Hartree): -310.940195
Internal energy at 298.15 K (Hartree): -310.931223
Enthalpy at 298.15 K (Hartree): -310.930278
Free energy at 298.15 K (Hartree): -310.974155
Heat capacity at 298.15 K (cal/mol K): 31.147
Atomization energy at 0 K (kcal/mol): -1751.8218953721
Atomization energy at 298.15 K (kcal/mol): -1763.078151814
Atomization enthalpy at 298.15 K (kcal/mol): -1773.747687341
Atomization free energy at 298.15 K (kcal/mol): -1628.760477873