Molecule SMILES: OC12CC3C=CC1OC23
Rotational constants A, B, C (GHz): 2.83572, 1.95428, 1.6576
Dipole moment mu (Debye): 2.5493
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 870.5324
Zero-point vibrational energy (Hartree): 0.137081
Internal energy at 0 K (Hartree): -421.780435
Internal energy at 298.15 K (Hartree): -421.773669
Enthalpy at 298.15 K (Hartree): -421.772725
Free energy at 298.15 K (Hartree): -421.811067
Heat capacity at 298.15 K (cal/mol K): 28.374
Atomization energy at 0 K (kcal/mol): -1707.8843427011
Atomization energy at 298.15 K (kcal/mol): -1718.7484060181
Atomization enthalpy at 298.15 K (kcal/mol): -1728.231322026
Atomization free energy at 298.15 K (kcal/mol): -1590.9662383121