Molecule SMILES: CC(C)C1OC1C(C)=O
Rotational constants A, B, C (GHz): 2.63446, 1.05778, 0.9531
Dipole moment mu (Debye): 3.2308
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1387.1538
Zero-point vibrational energy (Hartree): 0.178659
Internal energy at 0 K (Hartree): -424.233979
Internal energy at 298.15 K (Hartree): -424.223452
Enthalpy at 298.15 K (Hartree): -424.222508
Free energy at 298.15 K (Hartree): -424.27011
Heat capacity at 298.15 K (cal/mol K): 37.527
Atomization energy at 0 K (kcal/mol): -1991.802044769
Atomization energy at 298.15 K (kcal/mol): -2003.860257713
Atomization enthalpy at 298.15 K (kcal/mol): -2015.715157741
Atomization free energy at 298.15 K (kcal/mol): -1851.592688827