Molecule SMILES: OCC1C2C=CC(O)C12
Rotational constants A, B, C (GHz): 2.47456, 1.40322, 1.21398
Dipole moment mu (Debye): 1.7816
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1112.0069
Zero-point vibrational energy (Hartree): 0.1596
Internal energy at 0 K (Hartree): -423.00238
Internal energy at 298.15 K (Hartree): -422.99375
Enthalpy at 298.15 K (Hartree): -422.992806
Free energy at 298.15 K (Hartree): -423.035699
Heat capacity at 298.15 K (cal/mol K): 32.922
Atomization energy at 0 K (kcal/mol): -1846.8142077921
Atomization energy at 298.15 K (kcal/mol): -1858.285699821
Atomization enthalpy at 298.15 K (kcal/mol): -1868.954607839
Atomization free energy at 298.15 K (kcal/mol): -1718.2112583141