Molecule SMILES: OC1C=CC2CCOC12
Rotational constants A, B, C (GHz): 2.67003, 1.77634, 1.30257
Dipole moment mu (Debye): 2.9213
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1006.8771
Zero-point vibrational energy (Hartree): 0.162182
Internal energy at 0 K (Hartree): -423.042698
Internal energy at 298.15 K (Hartree): -423.035318
Enthalpy at 298.15 K (Hartree): -423.034374
Free energy at 298.15 K (Hartree): -423.074671
Heat capacity at 298.15 K (cal/mol K): 29.535
Atomization energy at 0 K (kcal/mol): -1872.114115654
Atomization energy at 298.15 K (kcal/mol): -1884.3699939331
Atomization enthalpy at 298.15 K (kcal/mol): -1895.038901951
Atomization free energy at 298.15 K (kcal/mol): -1742.6665390621