Molecule SMILES: CCCC1C2COCC12
Rotational constants A, B, C (GHz): 3.06073, 0.97463, 0.9298
Dipole moment mu (Debye): 1.4903
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1434.0883
Zero-point vibrational energy (Hartree): 0.207103
Internal energy at 0 K (Hartree): -388.288234
Internal energy at 298.15 K (Hartree): -388.279116
Enthalpy at 298.15 K (Hartree): -388.278172
Free energy at 298.15 K (Hartree): -388.322631
Heat capacity at 298.15 K (cal/mol K): 34.415
Atomization energy at 0 K (kcal/mol): -2162.1807784131
Atomization energy at 298.15 K (kcal/mol): -2176.9008845351
Atomization enthalpy at 298.15 K (kcal/mol): -2189.941776573
Atomization free energy at 298.15 K (kcal/mol): -2007.7683837651