Molecule SMILES: OC12C3C1C1=CC3OC21
Rotational constants A, B, C (GHz): 2.8624, 2.2762, 1.80209
Dipole moment mu (Debye): 1.4521
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.1389
Electronic spatial extent r2 (Bohr^2): 786.5024
Zero-point vibrational energy (Hartree): 0.112894
Internal energy at 0 K (Hartree): -420.480733
Internal energy at 298.15 K (Hartree): -420.474503
Enthalpy at 298.15 K (Hartree): -420.473559
Free energy at 298.15 K (Hartree): -420.510813
Heat capacity at 298.15 K (cal/mol K): 26.254
Atomization energy at 0 K (kcal/mol): -1520.1612602971
Atomization energy at 298.15 K (kcal/mol): -1529.5845629501
Atomization enthalpy at 298.15 K (kcal/mol): -1537.881486948
Atomization free energy at 298.15 K (kcal/mol): -1416.2677327121