Molecule SMILES: CC(C=O)C1C(C)C1O
Rotational constants A, B, C (GHz): 2.08948, 1.44889, 1.01017
Dipole moment mu (Debye): 3.0326
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1254.7802
Zero-point vibrational energy (Hartree): 0.179989
Internal energy at 0 K (Hartree): -424.224918
Internal energy at 298.15 K (Hartree): -424.214795
Enthalpy at 298.15 K (Hartree): -424.213851
Free energy at 298.15 K (Hartree): -424.260106
Heat capacity at 298.15 K (cal/mol K): 36.927
Atomization energy at 0 K (kcal/mol): -1986.1161857201
Atomization energy at 298.15 K (kcal/mol): -1998.4279123
Atomization enthalpy at 298.15 K (kcal/mol): -2010.282812328
Atomization free energy at 298.15 K (kcal/mol): -1845.315088791