Molecule SMILES: CC(C)C(C=O)C(C)C
Rotational constants A, B, C (GHz): 1.81339, 1.29065, 0.91433
Dipole moment mu (Debye): 2.7278
Isotropic polarizability alpha (Bohr^3): 89.15
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1446.5319
Zero-point vibrational energy (Hartree): 0.225492
Internal energy at 0 K (Hartree): -389.513932
Internal energy at 298.15 K (Hartree): -389.502396
Enthalpy at 298.15 K (Hartree): -389.501452
Free energy at 298.15 K (Hartree): -389.550714
Heat capacity at 298.15 K (cal/mol K): 42.078
Atomization energy at 0 K (kcal/mol): -2303.4656847811
Atomization energy at 298.15 K (kcal/mol): -2318.4455796291
Atomization enthalpy at 298.15 K (kcal/mol): -2332.672463677
Atomization free energy at 298.15 K (kcal/mol): -2137.1789373261