Molecule SMILES: C1C=CC2OCC=CC12
Rotational constants A, B, C (GHz): 3.36725, 1.54139, 1.10998
Dipole moment mu (Debye): 1.2353
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1087.1453
Zero-point vibrational energy (Hartree): 0.161993
Internal energy at 0 K (Hartree): -385.893095
Internal energy at 298.15 K (Hartree): -385.886067
Enthalpy at 298.15 K (Hartree): -385.885122
Free energy at 298.15 K (Hartree): -385.924278
Heat capacity at 298.15 K (cal/mol K): 28.949
Atomization energy at 0 K (kcal/mol): -1914.9127394901
Atomization energy at 298.15 K (kcal/mol): -1927.3901284461
Atomization enthalpy at 298.15 K (kcal/mol): -1938.058408955
Atomization free energy at 298.15 K (kcal/mol): -1785.2254544601