Molecule SMILES: CC1OC2C1C=CC2O
Rotational constants A, B, C (GHz): 3.12836, 1.43676, 1.12777
Dipole moment mu (Debye): 2.9116
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1115.3451
Zero-point vibrational energy (Hartree): 0.160293
Internal energy at 0 K (Hartree): -423.021793
Internal energy at 298.15 K (Hartree): -423.013868
Enthalpy at 298.15 K (Hartree): -423.012924
Free energy at 298.15 K (Hartree): -423.054154
Heat capacity at 298.15 K (cal/mol K): 31.151
Atomization energy at 0 K (kcal/mol): -1858.9960400091
Atomization energy at 298.15 K (kcal/mol): -1870.909925883
Atomization enthalpy at 298.15 K (kcal/mol): -1881.578833901
Atomization free energy at 298.15 K (kcal/mol): -1729.791936909