Molecule SMILES: CCC(CC)C=O
Rotational constants A, B, C (GHz): 3.30271, 1.84277, 1.29429
Dipole moment mu (Debye): 2.677
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 982.2594
Zero-point vibrational energy (Hartree): 0.169173
Internal energy at 0 K (Hartree): -310.941183
Internal energy at 298.15 K (Hartree): -310.932124
Enthalpy at 298.15 K (Hartree): -310.931179
Free energy at 298.15 K (Hartree): -310.975338
Heat capacity at 298.15 K (cal/mol K): 31.23
Atomization energy at 0 K (kcal/mol): -1752.4418742641
Atomization energy at 298.15 K (kcal/mol): -1763.643537423
Atomization enthalpy at 298.15 K (kcal/mol): -1774.31307295
Atomization free energy at 298.15 K (kcal/mol): -1629.5028210201