Molecule SMILES: c1cocc1C2CCC2
Rotational constants A, B, C (GHz): 4.75095, 0.98296, 0.87054
Dipole moment mu (Debye): 0.8637
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1343.2419
Zero-point vibrational energy (Hartree): 0.161383
Internal energy at 0 K (Hartree): -385.906575
Internal energy at 298.15 K (Hartree): -385.898831
Enthalpy at 298.15 K (Hartree): -385.897887
Free energy at 298.15 K (Hartree): -385.939832
Heat capacity at 298.15 K (cal/mol K): 29.703
Atomization energy at 0 K (kcal/mol): -1923.37156081
Atomization energy at 298.15 K (kcal/mol): -1935.3996533221
Atomization enthalpy at 298.15 K (kcal/mol): -1946.06856134
Atomization free energy at 298.15 K (kcal/mol): -1794.9857294461