Molecule SMILES: C1OC1C1C2C3CC3C12
Rotational constants A, B, C (GHz): 3.50092, 1.35599, 1.18226
Dipole moment mu (Debye): 1.7013
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1092.8702
Zero-point vibrational energy (Hartree): 0.15952
Internal energy at 0 K (Hartree): -385.776927
Internal energy at 298.15 K (Hartree): -385.769364
Enthalpy at 298.15 K (Hartree): -385.76842
Free energy at 298.15 K (Hartree): -385.809393
Heat capacity at 298.15 K (cal/mol K): 30.028
Atomization energy at 0 K (kcal/mol): -1842.0162739781
Atomization energy at 298.15 K (kcal/mol): -1854.1579456191
Atomization enthalpy at 298.15 K (kcal/mol): -1864.826853637
Atomization free energy at 298.15 K (kcal/mol): -1713.1340829951