Molecule SMILES: C1CC2C3CCOC2C13
Rotational constants A, B, C (GHz): 3.44949, 1.53799, 1.42136
Dipole moment mu (Debye): 1.3768
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1011.9174
Zero-point vibrational energy (Hartree): 0.187367
Internal energy at 0 K (Hartree): -387.087114
Internal energy at 298.15 K (Hartree): -387.080396
Enthalpy at 298.15 K (Hartree): -387.079452
Free energy at 298.15 K (Hartree): -387.117778
Heat capacity at 298.15 K (cal/mol K): 28.713
Atomization energy at 0 K (kcal/mol): -2036.3187882471
Atomization energy at 298.15 K (kcal/mol): -2050.7678104811
Atomization enthalpy at 298.15 K (kcal/mol): -2062.622710509
Atomization free energy at 298.15 K (kcal/mol): -1892.9348642741