Molecule SMILES: COCC1C2C3CC3C12
Rotational constants A, B, C (GHz): 3.99302, 0.92282, 0.84852
Dipole moment mu (Debye): 0.857
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1444.142
Zero-point vibrational energy (Hartree): 0.182028
Internal energy at 0 K (Hartree): -386.991008
Internal energy at 298.15 K (Hartree): -386.982336
Enthalpy at 298.15 K (Hartree): -386.981392
Free energy at 298.15 K (Hartree): -387.024854
Heat capacity at 298.15 K (cal/mol K): 33.22
Atomization energy at 0 K (kcal/mol): -1976.0114082931
Atomization energy at 298.15 K (kcal/mol): -1989.234277941
Atomization enthalpy at 298.15 K (kcal/mol): -2001.089177969
Atomization free energy at 298.15 K (kcal/mol): -1834.6242179581