Molecule SMILES: CC1=CCOC1C1CC1
Rotational constants A, B, C (GHz): 2.61778, 1.35694, 0.95164
Dipole moment mu (Debye): 1.6067
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1279.8522
Zero-point vibrational energy (Hartree): 0.182388
Internal energy at 0 K (Hartree): -387.086992
Internal energy at 298.15 K (Hartree): -387.078025
Enthalpy at 298.15 K (Hartree): -387.077081
Free energy at 298.15 K (Hartree): -387.121046
Heat capacity at 298.15 K (cal/mol K): 33.645
Atomization energy at 0 K (kcal/mol): -2036.2422321491
Atomization energy at 298.15 K (kcal/mol): -2049.2799866421
Atomization enthalpy at 298.15 K (kcal/mol): -2061.13488667
Atomization free energy at 298.15 K (kcal/mol): -1894.985563686