Molecule SMILES: COCC1C2CC(C)C12
Rotational constants A, B, C (GHz): 2.89403, 0.96625, 0.86404
Dipole moment mu (Debye): 0.8973
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1486.4677
Zero-point vibrational energy (Hartree): 0.205328
Internal energy at 0 K (Hartree): -388.246889
Internal energy at 298.15 K (Hartree): -388.237234
Enthalpy at 298.15 K (Hartree): -388.236289
Free energy at 298.15 K (Hartree): -388.281765
Heat capacity at 298.15 K (cal/mol K): 35.986
Atomization energy at 0 K (kcal/mol): -2136.2364188081
Atomization energy at 298.15 K (kcal/mol): -2150.619552597
Atomization enthalpy at 298.15 K (kcal/mol): -2163.659817126
Atomization free energy at 298.15 K (kcal/mol): -1982.124600971