Molecule SMILES: CCC1(C)C2C3OC3C12
Rotational constants A, B, C (GHz): 2.47089, 1.6555, 1.23069
Dipole moment mu (Debye): 1.7754
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1103.9243
Zero-point vibrational energy (Hartree): 0.180973
Internal energy at 0 K (Hartree): -387.007378
Internal energy at 298.15 K (Hartree): -386.998658
Enthalpy at 298.15 K (Hartree): -386.997714
Free energy at 298.15 K (Hartree): -387.04048
Heat capacity at 298.15 K (cal/mol K): 34.401
Atomization energy at 0 K (kcal/mol): -1986.2837306231
Atomization energy at 298.15 K (kcal/mol): -1999.4764798391
Atomization enthalpy at 298.15 K (kcal/mol): -2011.331379867
Atomization free energy at 298.15 K (kcal/mol): -1844.4296735921