Molecule SMILES: O=C1C2C=CC1C1OC21
Rotational constants A, B, C (GHz): 2.5195, 2.19098, 1.76839
Dipole moment mu (Debye): 3.8852
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 823.1584
Zero-point vibrational energy (Hartree): 0.114333
Internal energy at 0 K (Hartree): -420.615433
Internal energy at 298.15 K (Hartree): -420.609286
Enthalpy at 298.15 K (Hartree): -420.608342
Free energy at 298.15 K (Hartree): -420.64565
Heat capacity at 298.15 K (cal/mol K): 25.57
Atomization energy at 0 K (kcal/mol): -1604.6867225971
Atomization energy at 298.15 K (kcal/mol): -1614.162108497
Atomization enthalpy at 298.15 K (kcal/mol): -1622.459032495
Atomization free energy at 298.15 K (kcal/mol): -1500.879163745