Molecule SMILES: CCC1(C)CC11CCO1
Rotational constants A, B, C (GHz): 3.10667, 1.10007, 0.98111
Dipole moment mu (Debye): 1.5705
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1348.2852
Zero-point vibrational energy (Hartree): 0.204098
Internal energy at 0 K (Hartree): -388.266213
Internal energy at 298.15 K (Hartree): -388.256245
Enthalpy at 298.15 K (Hartree): -388.255301
Free energy at 298.15 K (Hartree): -388.301027
Heat capacity at 298.15 K (cal/mol K): 37.26
Atomization energy at 0 K (kcal/mol): -2148.3624027241
Atomization energy at 298.15 K (kcal/mol): -2162.5491261961
Atomization enthalpy at 298.15 K (kcal/mol): -2175.590018234
Atomization free energy at 298.15 K (kcal/mol): -1994.211679329