Molecule SMILES: C1CC11C2C3OC2C13
Rotational constants A, B, C (GHz): 6.20537, 1.6648, 1.59648
Dipole moment mu (Debye): 1.8417
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 828.0145
Zero-point vibrational energy (Hartree): 0.130523
Internal energy at 0 K (Hartree): -346.482096
Internal energy at 298.15 K (Hartree): -346.476052
Enthalpy at 298.15 K (Hartree): -346.475108
Free energy at 298.15 K (Hartree): -346.511981
Heat capacity at 298.15 K (cal/mol K): 24.866
Atomization energy at 0 K (kcal/mol): -1561.1978388611
Atomization energy at 298.15 K (kcal/mol): -1571.626410932
Atomization enthalpy at 298.15 K (kcal/mol): -1580.516958444
Atomization free energy at 298.15 K (kcal/mol): -1453.1941273261