Molecule SMILES: CC12CC3C4OC3C1C24
Rotational constants A, B, C (GHz): 3.73778, 1.66955, 1.50821
Dipole moment mu (Debye): 1.9912
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 936.1723
Zero-point vibrational energy (Hartree): 0.162057
Internal energy at 0 K (Hartree): -385.870919
Internal energy at 298.15 K (Hartree): -385.864426
Enthalpy at 298.15 K (Hartree): -385.863481
Free energy at 298.15 K (Hartree): -385.901327
Heat capacity at 298.15 K (cal/mol K): 27.914
Atomization energy at 0 K (kcal/mol): -1900.9970999061
Atomization energy at 298.15 K (kcal/mol): -1913.810206177
Atomization enthalpy at 298.15 K (kcal/mol): -1924.478486686
Atomization free energy at 298.15 K (kcal/mol): -1770.823495401