Molecule SMILES: CC1(O)C=CC(O)C1O
Rotational constants A, B, C (GHz): 2.59843, 1.44099, 1.19311
Dipole moment mu (Debye): 1.8536
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1103.8456
Zero-point vibrational energy (Hartree): 0.157684
Internal energy at 0 K (Hartree): -460.164241
Internal energy at 298.15 K (Hartree): -460.154831
Enthalpy at 298.15 K (Hartree): -460.153887
Free energy at 298.15 K (Hartree): -460.198184
Heat capacity at 298.15 K (cal/mol K): 35.791
Atomization energy at 0 K (kcal/mol): -1811.7075892781
Atomization energy at 298.15 K (kcal/mol): -1822.6889967781
Atomization enthalpy at 298.15 K (kcal/mol): -1833.357904796
Atomization free energy at 298.15 K (kcal/mol): -1683.2401817441