Molecule SMILES: CC1(O)C(O)C1CC=O
Rotational constants A, B, C (GHz): 2.77828, 0.93486, 0.85583
Dipole moment mu (Debye): 5.0509
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1411.9815
Zero-point vibrational energy (Hartree): 0.155054
Internal energy at 0 K (Hartree): -460.147326
Internal energy at 298.15 K (Hartree): -460.136973
Enthalpy at 298.15 K (Hartree): -460.136029
Free energy at 298.15 K (Hartree): -460.183236
Heat capacity at 298.15 K (cal/mol K): 37.053
Atomization energy at 0 K (kcal/mol): -1801.0932745431
Atomization energy at 298.15 K (kcal/mol): -1811.482941056
Atomization enthalpy at 298.15 K (kcal/mol): -1822.151849074
Atomization free energy at 298.15 K (kcal/mol): -1673.860177212