Molecule SMILES: CCC(=O)C1CC(O)C1
Rotational constants A, B, C (GHz): 3.49337, 0.97943, 0.88047
Dipole moment mu (Debye): 3.9415
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1413.8402
Zero-point vibrational energy (Hartree): 0.181385
Internal energy at 0 K (Hartree): -424.241666
Internal energy at 298.15 K (Hartree): -424.232113
Enthalpy at 298.15 K (Hartree): -424.231169
Free energy at 298.15 K (Hartree): -424.277009
Heat capacity at 298.15 K (cal/mol K): 35.34
Atomization energy at 0 K (kcal/mol): -1996.6257064521
Atomization energy at 298.15 K (kcal/mol): -2009.2951131621
Atomization enthalpy at 298.15 K (kcal/mol): -2021.15001319
Atomization free energy at 298.15 K (kcal/mol): -1855.9218734181