Molecule SMILES: CCC(O)C1(O)CC1
Rotational constants A, B, C (GHz): 3.43448, 1.31912, 1.23603
Dipole moment mu (Debye): 2.1689
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1105.8633
Zero-point vibrational energy (Hartree): 0.175014
Internal energy at 0 K (Hartree): -386.12746
Internal energy at 298.15 K (Hartree): -386.118186
Enthalpy at 298.15 K (Hartree): -386.117242
Free energy at 298.15 K (Hartree): -386.16106
Heat capacity at 298.15 K (cal/mol K): 34.864
Atomization energy at 0 K (kcal/mol): -1828.808464546
Atomization energy at 298.15 K (kcal/mol): -1840.763766014
Atomization enthalpy at 298.15 K (kcal/mol): -1852.026297546
Atomization free energy at 298.15 K (kcal/mol): -1696.13800173