Molecule SMILES: CC(O)C12CC3C1CC23
Rotational constants A, B, C (GHz): 2.79793, 1.54321, 1.20093
Dipole moment mu (Debye): 1.3438
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1106.5908
Zero-point vibrational energy (Hartree): 0.18246
Internal energy at 0 K (Hartree): -387.015048
Internal energy at 298.15 K (Hartree): -387.006712
Enthalpy at 298.15 K (Hartree): -387.005768
Free energy at 298.15 K (Hartree): -387.047863
Heat capacity at 298.15 K (cal/mol K): 33.226
Atomization energy at 0 K (kcal/mol): -1991.096724653
Atomization energy at 298.15 K (kcal/mol): -2004.530437325
Atomization enthalpy at 298.15 K (kcal/mol): -2016.385337353
Atomization free energy at 298.15 K (kcal/mol): -1849.062572539