Molecule SMILES: C1C2OC22C=CC3C1C23
Rotational constants A, B, C (GHz): 2.76345, 2.26208, 1.63662
Dipole moment mu (Debye): 1.9043
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 850.6756
Zero-point vibrational energy (Hartree): 0.138273
Internal energy at 0 K (Hartree): -384.630804
Internal energy at 298.15 K (Hartree): -384.624676
Enthalpy at 298.15 K (Hartree): -384.623732
Free energy at 298.15 K (Hartree): -384.660831
Heat capacity at 298.15 K (cal/mol K): 26.479
Atomization energy at 0 K (kcal/mol): -1750.6653962851
Atomization energy at 298.15 K (kcal/mol): -1761.930437853
Atomization enthalpy at 298.15 K (kcal/mol): -1771.413353861
Atomization free energy at 298.15 K (kcal/mol): -1633.623672623