Molecule SMILES: OCC12CC3C=CC1C23
Rotational constants A, B, C (GHz): 3.49296, 1.31907, 1.22494
Dipole moment mu (Debye): 1.3668
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1082.8717
Zero-point vibrational energy (Hartree): 0.160932
Internal energy at 0 K (Hartree): -385.854873
Internal energy at 298.15 K (Hartree): -385.84737
Enthalpy at 298.15 K (Hartree): -385.846426
Free energy at 298.15 K (Hartree): -385.886813
Heat capacity at 298.15 K (cal/mol K): 30.332
Atomization energy at 0 K (kcal/mol): -1890.928090492
Atomization energy at 298.15 K (kcal/mol): -1903.1074126731
Atomization enthalpy at 298.15 K (kcal/mol): -1913.776320691
Atomization free energy at 298.15 K (kcal/mol): -1761.715829775