Molecule SMILES: COCC1CC2C(C)C12
Rotational constants A, B, C (GHz): 3.16454, 0.93426, 0.84108
Dipole moment mu (Debye): 0.8875
Isotropic polarizability alpha (Bohr^3): 86.78
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 1502.2497
Zero-point vibrational energy (Hartree): 0.205234
Internal energy at 0 K (Hartree): -388.247648
Internal energy at 298.15 K (Hartree): -388.237933
Enthalpy at 298.15 K (Hartree): -388.236989
Free energy at 298.15 K (Hartree): -388.282687
Heat capacity at 298.15 K (cal/mol K): 36.05
Atomization energy at 0 K (kcal/mol): -2136.7126981391
Atomization energy at 298.15 K (kcal/mol): -2151.0581813881
Atomization enthalpy at 298.15 K (kcal/mol): -2164.099073426
Atomization free energy at 298.15 K (kcal/mol): -1982.7031642691