Molecule SMILES: CC(O)C1(O)CC1
Rotational constants A, B, C (GHz): 3.84077, 2.08703, 1.97516
Dipole moment mu (Debye): 2.2253
Isotropic polarizability alpha (Bohr^3): 59.92
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 761.9289
Zero-point vibrational energy (Hartree): 0.146589
Internal energy at 0 K (Hartree): -346.838572
Internal energy at 298.15 K (Hartree): -346.830649
Enthalpy at 298.15 K (Hartree): -346.829705
Free energy at 298.15 K (Hartree): -346.870101
Heat capacity at 298.15 K (cal/mol K): 30.003
Atomization energy at 0 K (kcal/mol): -1551.719315416
Atomization energy at 298.15 K (kcal/mol): -1561.856095802
Atomization enthalpy at 298.15 K (kcal/mol): -1571.340266828
Atomization free energy at 298.15 K (kcal/mol): -1440.247361638