Molecule SMILES: CC(O)C1C(C)C1(C)O
Rotational constants A, B, C (GHz): 2.01031, 1.24918, 1.01073
Dipole moment mu (Debye): 1.683
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1345.6375
Zero-point vibrational energy (Hartree): 0.201988
Internal energy at 0 K (Hartree): -425.415568
Internal energy at 298.15 K (Hartree): -425.404313
Enthalpy at 298.15 K (Hartree): -425.403368
Free energy at 298.15 K (Hartree): -425.451396
Heat capacity at 298.15 K (cal/mol K): 41.66
Atomization energy at 0 K (kcal/mol): -2105.4081566561
Atomization energy at 298.15 K (kcal/mol): -2118.786648536
Atomization enthalpy at 298.15 K (kcal/mol): -2131.826913065
Atomization free energy at 298.15 K (kcal/mol): -1951.637703715