Molecule SMILES: CC1C(O)C1(O)CCO
Rotational constants A, B, C (GHz): 3.08928, 0.87423, 0.82116
Dipole moment mu (Debye): 2.2123
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1502.5699
Zero-point vibrational energy (Hartree): 0.17938
Internal energy at 0 K (Hartree): -461.336534
Internal energy at 298.15 K (Hartree): -461.325717
Enthalpy at 298.15 K (Hartree): -461.324773
Free energy at 298.15 K (Hartree): -461.372496
Heat capacity at 298.15 K (cal/mol K): 39.136
Atomization energy at 0 K (kcal/mol): -1919.480377501
Atomization energy at 298.15 K (kcal/mol): -1931.355985326
Atomization enthalpy at 298.15 K (kcal/mol): -1943.210885354
Atomization free energy at 298.15 K (kcal/mol): -1778.908948866