Molecule SMILES: O=CC1C=CC2OCC12
Rotational constants A, B, C (GHz): 2.89587, 1.58227, 1.16921
Dipole moment mu (Debye): 2.9986
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1035.6067
Zero-point vibrational energy (Hartree): 0.136525
Internal energy at 0 K (Hartree): -421.818488
Internal energy at 298.15 K (Hartree): -421.81101
Enthalpy at 298.15 K (Hartree): -421.810066
Free energy at 298.15 K (Hartree): -421.850781
Heat capacity at 298.15 K (cal/mol K): 28.235
Atomization energy at 0 K (kcal/mol): -1731.7629426781
Atomization energy at 298.15 K (kcal/mol): -1742.180219587
Atomization enthalpy at 298.15 K (kcal/mol): -1751.663135595
Atomization free energy at 298.15 K (kcal/mol): -1615.8871307381