Molecule SMILES: CCC1C(O)C(O)C1=O
Rotational constants A, B, C (GHz): 2.68493, 1.25967, 0.99408
Dipole moment mu (Debye): 1.5904
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1240.6668
Zero-point vibrational energy (Hartree): 0.157217
Internal energy at 0 K (Hartree): -460.165971
Internal energy at 298.15 K (Hartree): -460.156353
Enthalpy at 298.15 K (Hartree): -460.155408
Free energy at 298.15 K (Hartree): -460.200525
Heat capacity at 298.15 K (cal/mol K): 35.137
Atomization energy at 0 K (kcal/mol): -1812.7931798481
Atomization energy at 298.15 K (kcal/mol): -1823.6440654761
Atomization enthalpy at 298.15 K (kcal/mol): -1834.3123459851
Atomization free energy at 298.15 K (kcal/mol): -1684.7091803131