Molecule SMILES: OCC12CCC1CC=C2
Rotational constants A, B, C (GHz): 2.55575, 1.47078, 1.17768
Dipole moment mu (Debye): 1.5662
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1138.5503
Zero-point vibrational energy (Hartree): 0.183819
Internal energy at 0 K (Hartree): -387.088167
Internal energy at 298.15 K (Hartree): -387.079717
Enthalpy at 298.15 K (Hartree): -387.078773
Free energy at 298.15 K (Hartree): -387.121272
Heat capacity at 298.15 K (cal/mol K): 32.993
Atomization energy at 0 K (kcal/mol): -2036.979555224
Atomization energy at 298.15 K (kcal/mol): -2050.3417318701
Atomization enthalpy at 298.15 K (kcal/mol): -2062.196631898
Atomization free energy at 298.15 K (kcal/mol): -1895.12738072