Molecule SMILES: C1C2C=CC3OCC2C13
Rotational constants A, B, C (GHz): 2.75635, 2.05042, 1.8105
Dipole moment mu (Debye): 1.5998
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 866.2223
Zero-point vibrational energy (Hartree): 0.163948
Internal energy at 0 K (Hartree): -385.882447
Internal energy at 298.15 K (Hartree): -385.876336
Enthalpy at 298.15 K (Hartree): -385.875391
Free energy at 298.15 K (Hartree): -385.912442
Heat capacity at 298.15 K (cal/mol K): 26.825
Atomization energy at 0 K (kcal/mol): -1908.2310236581
Atomization energy at 298.15 K (kcal/mol): -1921.283838367
Atomization enthalpy at 298.15 K (kcal/mol): -1931.952118876
Atomization free energy at 298.15 K (kcal/mol): -1777.7982579361