Molecule SMILES: CC(C)OC1(CC1)C=O
Rotational constants A, B, C (GHz): 2.72826, 1.12161, 0.91684
Dipole moment mu (Debye): 2.6352
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1358.2618
Zero-point vibrational energy (Hartree): 0.178905
Internal energy at 0 K (Hartree): -424.223787
Internal energy at 298.15 K (Hartree): -424.213704
Enthalpy at 298.15 K (Hartree): -424.212759
Free energy at 298.15 K (Hartree): -424.259125
Heat capacity at 298.15 K (cal/mol K): 37.173
Atomization energy at 0 K (kcal/mol): -1985.4064730411
Atomization energy at 298.15 K (kcal/mol): -1997.743299981
Atomization enthalpy at 298.15 K (kcal/mol): -2009.5975725
Atomization free energy at 298.15 K (kcal/mol): -1844.699502462