Molecule SMILES: C1OC2C=CC1C1OC21
Rotational constants A, B, C (GHz): 2.66117, 2.0416, 2.01174
Dipole moment mu (Debye): 2.6608
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 819.5578
Zero-point vibrational energy (Hartree): 0.139077
Internal energy at 0 K (Hartree): -421.799534
Internal energy at 298.15 K (Hartree): -421.793461
Enthalpy at 298.15 K (Hartree): -421.792517
Free energy at 298.15 K (Hartree): -421.829498
Heat capacity at 298.15 K (cal/mol K): 26.164
Atomization energy at 0 K (kcal/mol): -1719.8691370921
Atomization energy at 298.15 K (kcal/mol): -1731.1680641461
Atomization enthalpy at 298.15 K (kcal/mol): -1740.650980154
Atomization free energy at 298.15 K (kcal/mol): -1602.531856691