Molecule SMILES: OC1C2COC1C=CC2
Rotational constants A, B, C (GHz): 2.60311, 1.70548, 1.58848
Dipole moment mu (Debye): 1.772
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 953.5568
Zero-point vibrational energy (Hartree): 0.162506
Internal energy at 0 K (Hartree): -423.038314
Internal energy at 298.15 K (Hartree): -423.031167
Enthalpy at 298.15 K (Hartree): -423.030222
Free energy at 298.15 K (Hartree): -423.069427
Heat capacity at 298.15 K (cal/mol K): 29.554
Atomization energy at 0 K (kcal/mol): -1869.3631161981
Atomization energy at 298.15 K (kcal/mol): -1881.765204074
Atomization enthalpy at 298.15 K (kcal/mol): -1892.433484583
Atomization free energy at 298.15 K (kcal/mol): -1739.3758818661