Molecule SMILES: O=C1CC=CC2COC12
Rotational constants A, B, C (GHz): 2.50524, 1.80883, 1.29292
Dipole moment mu (Debye): 3.4018
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 995.4301
Zero-point vibrational energy (Hartree): 0.137506
Internal energy at 0 K (Hartree): -421.830826
Internal energy at 298.15 K (Hartree): -421.823478
Enthalpy at 298.15 K (Hartree): -421.822534
Free energy at 298.15 K (Hartree): -421.863035
Heat capacity at 298.15 K (cal/mol K): 28.095
Atomization energy at 0 K (kcal/mol): -1739.5051487201
Atomization energy at 298.15 K (kcal/mol): -1750.0040017991
Atomization enthalpy at 298.15 K (kcal/mol): -1759.486917807
Atomization free energy at 298.15 K (kcal/mol): -1623.5766260241