Molecule SMILES: CCC1C(O)C1(O)CO
Rotational constants A, B, C (GHz): 3.00325, 0.97931, 0.90476
Dipole moment mu (Debye): 3.4473
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1406.4247
Zero-point vibrational energy (Hartree): 0.180264
Internal energy at 0 K (Hartree): -461.338198
Internal energy at 298.15 K (Hartree): -461.32779
Enthalpy at 298.15 K (Hartree): -461.326845
Free energy at 298.15 K (Hartree): -461.373598
Heat capacity at 298.15 K (cal/mol K): 38.434
Atomization energy at 0 K (kcal/mol): -1920.5245524771
Atomization energy at 298.15 K (kcal/mol): -1932.656811483
Atomization enthalpy at 298.15 K (kcal/mol): -1944.511084002
Atomization free energy at 298.15 K (kcal/mol): -1779.600463784