Molecule SMILES: CCc1cocc1CC
Rotational constants A, B, C (GHz): 1.67573, 1.66275, 0.95671
Dipole moment mu (Debye): 0.9724
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1321.1184
Zero-point vibrational energy (Hartree): 0.182532
Internal energy at 0 K (Hartree): -387.131869
Internal energy at 298.15 K (Hartree): -387.12234
Enthalpy at 298.15 K (Hartree): -387.121396
Free energy at 298.15 K (Hartree): -387.166804
Heat capacity at 298.15 K (cal/mol K): 34.969
Atomization energy at 0 K (kcal/mol): -2064.402953542
Atomization energy at 298.15 K (kcal/mol): -2077.0880479771
Atomization enthalpy at 298.15 K (kcal/mol): -2088.942948005
Atomization free energy at 298.15 K (kcal/mol): -1923.6991205081