Molecule SMILES: CC(O)C12CC(C1)CO2
Rotational constants A, B, C (GHz): 3.00521, 1.32364, 1.27198
Dipole moment mu (Debye): 2.3555
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1120.0639
Zero-point vibrational energy (Hartree): 0.183179
Internal energy at 0 K (Hartree): -424.209819
Internal energy at 298.15 K (Hartree): -424.201428
Enthalpy at 298.15 K (Hartree): -424.200483
Free energy at 298.15 K (Hartree): -424.242523
Heat capacity at 298.15 K (cal/mol K): 33.512
Atomization energy at 0 K (kcal/mol): -1976.6414273291
Atomization energy at 298.15 K (kcal/mol): -1990.0399994971
Atomization enthalpy at 298.15 K (kcal/mol): -2001.894272016
Atomization free energy at 298.15 K (kcal/mol): -1834.2815980441