Molecule SMILES: OC12CCOC1C=CC2
Rotational constants A, B, C (GHz): 2.21698, 1.93915, 1.45737
Dipole moment mu (Debye): 2.6399
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 981.8873
Zero-point vibrational energy (Hartree): 0.160931
Internal energy at 0 K (Hartree): -423.04055
Internal energy at 298.15 K (Hartree): -423.032884
Enthalpy at 298.15 K (Hartree): -423.03194
Free energy at 298.15 K (Hartree): -423.072697
Heat capacity at 298.15 K (cal/mol K): 30.632
Atomization energy at 0 K (kcal/mol): -1870.7662263221
Atomization energy at 298.15 K (kcal/mol): -1882.8426370271
Atomization enthalpy at 298.15 K (kcal/mol): -1893.511545045
Atomization free energy at 298.15 K (kcal/mol): -1741.427836296