Molecule SMILES: CCC1C2OCC(C)C12
Rotational constants A, B, C (GHz): 2.39609, 1.29142, 1.12858
Dipole moment mu (Debye): 1.4401
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1260.8506
Zero-point vibrational energy (Hartree): 0.206366
Internal energy at 0 K (Hartree): -388.283061
Internal energy at 298.15 K (Hartree): -388.273689
Enthalpy at 298.15 K (Hartree): -388.272745
Free energy at 298.15 K (Hartree): -388.317663
Heat capacity at 298.15 K (cal/mol K): 35.391
Atomization energy at 0 K (kcal/mol): -2158.934674356
Atomization energy at 298.15 K (kcal/mol): -2173.495393192
Atomization enthalpy at 298.15 K (kcal/mol): -2186.53628523
Atomization free energy at 298.15 K (kcal/mol): -2004.650919053