Molecule SMILES: C1CC11C2C3OC1C23
Rotational constants A, B, C (GHz): 4.71702, 2.00746, 1.84113
Dipole moment mu (Debye): 1.7384
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 765.1082
Zero-point vibrational energy (Hartree): 0.131082
Internal energy at 0 K (Hartree): -346.508518
Internal energy at 298.15 K (Hartree): -346.502494
Enthalpy at 298.15 K (Hartree): -346.501549
Free energy at 298.15 K (Hartree): -346.538344
Heat capacity at 298.15 K (cal/mol K): 24.875
Atomization energy at 0 K (kcal/mol): -1577.777881659
Atomization energy at 298.15 K (kcal/mol): -1588.2190039101
Atomization enthalpy at 298.15 K (kcal/mol): -1597.108923913
Atomization free energy at 298.15 K (kcal/mol): -1469.7371470931