Molecule SMILES: OCC1C2C=CC(=O)C12
Rotational constants A, B, C (GHz): 2.85534, 1.27265, 1.17395
Dipole moment mu (Debye): 2.6714
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1108.4849
Zero-point vibrational energy (Hartree): 0.136502
Internal energy at 0 K (Hartree): -421.83311
Internal energy at 298.15 K (Hartree): -421.825108
Enthalpy at 298.15 K (Hartree): -421.824164
Free energy at 298.15 K (Hartree): -421.86611
Heat capacity at 298.15 K (cal/mol K): 30.2
Atomization energy at 0 K (kcal/mol): -1740.938379276
Atomization energy at 298.15 K (kcal/mol): -1751.026841469
Atomization enthalpy at 298.15 K (kcal/mol): -1760.509757477
Atomization free energy at 298.15 K (kcal/mol): -1625.506216199