Molecule SMILES: OC1C=CC2OC12
Rotational constants A, B, C (GHz): 4.56583, 3.17644, 2.26965
Dipole moment mu (Debye): 2.0982
Isotropic polarizability alpha (Bohr^3): 53.15
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 586.5234
Zero-point vibrational energy (Hartree): 0.102843
Internal energy at 0 K (Hartree): -344.428649
Internal energy at 298.15 K (Hartree): -344.423034
Enthalpy at 298.15 K (Hartree): -344.42209
Free energy at 298.15 K (Hartree): -344.457855
Heat capacity at 298.15 K (cal/mol K): 21.81
Atomization energy at 0 K (kcal/mol): -1295.1741834371
Atomization energy at 298.15 K (kcal/mol): -1303.205043619
Atomization enthalpy at 298.15 K (kcal/mol): -1310.317230625
Atomization free energy at 298.15 K (kcal/mol): -1208.9864497961