Molecule SMILES: O=C1CC=CC2OC2C1
Rotational constants A, B, C (GHz): 2.70201, 1.66231, 1.23974
Dipole moment mu (Debye): 3.2508
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1014.4411
Zero-point vibrational energy (Hartree): 0.136641
Internal energy at 0 K (Hartree): -421.8314
Internal energy at 298.15 K (Hartree): -421.823904
Enthalpy at 298.15 K (Hartree): -421.82296
Free energy at 298.15 K (Hartree): -421.863767
Heat capacity at 298.15 K (cal/mol K): 29.127
Atomization energy at 0 K (kcal/mol): -1739.865338886
Atomization energy at 298.15 K (kcal/mol): -1750.2713206331
Atomization enthalpy at 298.15 K (kcal/mol): -1759.7542366411
Atomization free energy at 298.15 K (kcal/mol): -1624.035962612