Molecule SMILES: C1C2COC3CCC12C3
Rotational constants A, B, C (GHz): 2.36233, 2.14808, 1.51624
Dipole moment mu (Debye): 1.3746
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 959.0334
Zero-point vibrational energy (Hartree): 0.186692
Internal energy at 0 K (Hartree): -387.078605
Internal energy at 298.15 K (Hartree): -387.071732
Enthalpy at 298.15 K (Hartree): -387.070788
Free energy at 298.15 K (Hartree): -387.109316
Heat capacity at 298.15 K (cal/mol K): 29.776
Atomization energy at 0 K (kcal/mol): -2030.979314166
Atomization energy at 298.15 K (kcal/mol): -2045.331072505
Atomization enthalpy at 298.15 K (kcal/mol): -2057.185972533
Atomization free energy at 298.15 K (kcal/mol): -1887.624883116