Molecule SMILES: CC1=CC2CC1OCC2
Rotational constants A, B, C (GHz): 2.54897, 1.672, 1.48516
Dipole moment mu (Debye): 1.2557
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1027.7904
Zero-point vibrational energy (Hartree): 0.185648
Internal energy at 0 K (Hartree): -387.108786
Internal energy at 298.15 K (Hartree): -387.101169
Enthalpy at 298.15 K (Hartree): -387.100225
Free energy at 298.15 K (Hartree): -387.140399
Heat capacity at 298.15 K (cal/mol K): 31.194
Atomization energy at 0 K (kcal/mol): -2049.9181632951
Atomization energy at 298.15 K (kcal/mol): -2063.8030549381
Atomization enthalpy at 298.15 K (kcal/mol): -2075.657954966
Atomization free energy at 298.15 K (kcal/mol): -1907.1297453631