Molecule SMILES: CC1=CC2OC2C2CC12
Rotational constants A, B, C (GHz): 2.74649, 1.69951, 1.218
Dipole moment mu (Debye): 2.0355
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1058.8852
Zero-point vibrational energy (Hartree): 0.160777
Internal energy at 0 K (Hartree): -385.880513
Internal energy at 298.15 K (Hartree): -385.872992
Enthalpy at 298.15 K (Hartree): -385.872047
Free energy at 298.15 K (Hartree): -385.912183
Heat capacity at 298.15 K (cal/mol K): 30.4
Atomization energy at 0 K (kcal/mol): -1907.0174212521
Atomization energy at 298.15 K (kcal/mol): -1919.1854482711
Atomization enthalpy at 298.15 K (kcal/mol): -1929.85372878
Atomization free energy at 298.15 K (kcal/mol): -1777.6357331051