Molecule SMILES: C1CC2COC1CC=C2
Rotational constants A, B, C (GHz): 2.10707, 1.99707, 1.71621
Dipole moment mu (Debye): 1.3206
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 967.4038
Zero-point vibrational energy (Hartree): 0.186816
Internal energy at 0 K (Hartree): -387.107289
Internal energy at 298.15 K (Hartree): -387.099856
Enthalpy at 298.15 K (Hartree): -387.098912
Free energy at 298.15 K (Hartree): -387.139291
Heat capacity at 298.15 K (cal/mol K): 30.122
Atomization energy at 0 K (kcal/mol): -2048.978782322
Atomization energy at 298.15 K (kcal/mol): -2062.979135621
Atomization enthalpy at 298.15 K (kcal/mol): -2074.834035649
Atomization free energy at 298.15 K (kcal/mol): -1906.4344653911