Molecule SMILES: CCC1(CC1(C)O)C=O
Rotational constants A, B, C (GHz): 2.24849, 1.34074, 1.01684
Dipole moment mu (Debye): 4.2014
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1267.5621
Zero-point vibrational energy (Hartree): 0.179039
Internal energy at 0 K (Hartree): -424.230759
Internal energy at 298.15 K (Hartree): -424.220416
Enthalpy at 298.15 K (Hartree): -424.219472
Free energy at 298.15 K (Hartree): -424.265545
Heat capacity at 298.15 K (cal/mol K): 38.453
Atomization energy at 0 K (kcal/mol): -1989.781465789
Atomization energy at 298.15 K (kcal/mol): -2001.9551403891
Atomization enthalpy at 298.15 K (kcal/mol): -2013.810040417
Atomization free energy at 298.15 K (kcal/mol): -1848.728110242