Molecule SMILES: CC(C)C1C(O)C1C=O
Rotational constants A, B, C (GHz): 2.12864, 1.22756, 0.90867
Dipole moment mu (Debye): 2.8145
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1359.3933
Zero-point vibrational energy (Hartree): 0.179779
Internal energy at 0 K (Hartree): -424.224026
Internal energy at 298.15 K (Hartree): -424.213734
Enthalpy at 298.15 K (Hartree): -424.21279
Free energy at 298.15 K (Hartree): -424.259502
Heat capacity at 298.15 K (cal/mol K): 37.536
Atomization energy at 0 K (kcal/mol): -1985.5564476921
Atomization energy at 298.15 K (kcal/mol): -1997.7621252511
Atomization enthalpy at 298.15 K (kcal/mol): -2009.617025279
Atomization free energy at 298.15 K (kcal/mol): -1844.9360733551