Molecule SMILES: C1OC23C1C1C2C=CC31
Rotational constants A, B, C (GHz): 4.05693, 1.61464, 1.53165
Dipole moment mu (Debye): 1.5663
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 903.3025
Zero-point vibrational energy (Hartree): 0.137112
Internal energy at 0 K (Hartree): -384.545881
Internal energy at 298.15 K (Hartree): -384.539733
Enthalpy at 298.15 K (Hartree): -384.538789
Free energy at 298.15 K (Hartree): -384.575921
Heat capacity at 298.15 K (cal/mol K): 26.667
Atomization energy at 0 K (kcal/mol): -1697.3754494781
Atomization energy at 298.15 K (kcal/mol): -1708.627940866
Atomization enthalpy at 298.15 K (kcal/mol): -1718.110856874
Atomization free energy at 298.15 K (kcal/mol): -1580.3418834331