Molecule SMILES: CC12OC3C4C3C1C24
Rotational constants A, B, C (GHz): 4.4705, 2.39785, 2.04566
Dipole moment mu (Debye): 1.1402
Isotropic polarizability alpha (Bohr^3): 65.77
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 711.5714
Zero-point vibrational energy (Hartree): 0.131611
Internal energy at 0 K (Hartree): -346.550837
Internal energy at 298.15 K (Hartree): -346.544938
Enthalpy at 298.15 K (Hartree): -346.543993
Free energy at 298.15 K (Hartree): -346.580387
Heat capacity at 298.15 K (cal/mol K): 24.667
Atomization energy at 0 K (kcal/mol): -1604.33343503
Atomization energy at 298.15 K (kcal/mol): -1614.852995906
Atomization enthalpy at 298.15 K (kcal/mol): -1623.742915909
Atomization free energy at 298.15 K (kcal/mol): -1496.11950798