Molecule SMILES: C1CC11CC2C3OC2C13
Rotational constants A, B, C (GHz): 4.01995, 1.37523, 1.27603
Dipole moment mu (Debye): 2.0583
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1039.7021
Zero-point vibrational energy (Hartree): 0.160873
Internal energy at 0 K (Hartree): -385.816258
Internal energy at 298.15 K (Hartree): -385.80949
Enthalpy at 298.15 K (Hartree): -385.808546
Free energy at 298.15 K (Hartree): -385.847235
Heat capacity at 298.15 K (cal/mol K): 28.507
Atomization energy at 0 K (kcal/mol): -1866.6968304571
Atomization energy at 298.15 K (kcal/mol): -1879.3373717531
Atomization enthalpy at 298.15 K (kcal/mol): -1890.006279771
Atomization free energy at 298.15 K (kcal/mol): -1736.8802785731