Molecule SMILES: CCC1OC(C)C2CC12
Rotational constants A, B, C (GHz): 2.67327, 1.27433, 0.99379
Dipole moment mu (Debye): 1.3086
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1313.6621
Zero-point vibrational energy (Hartree): 0.206153
Internal energy at 0 K (Hartree): -388.300766
Internal energy at 298.15 K (Hartree): -388.291615
Enthalpy at 298.15 K (Hartree): -388.290671
Free energy at 298.15 K (Hartree): -388.334461
Heat capacity at 298.15 K (cal/mol K): 35.493
Atomization energy at 0 K (kcal/mol): -2170.0447212011
Atomization energy at 298.15 K (kcal/mol): -2184.744119526
Atomization enthalpy at 298.15 K (kcal/mol): -2197.785011564
Atomization free energy at 298.15 K (kcal/mol): -2015.191815235