Molecule SMILES: C1C2CC3C4OC(C24)C13
Rotational constants A, B, C (GHz): 3.18655, 2.11745, 1.87562
Dipole moment mu (Debye): 1.8482
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 823.3123
Zero-point vibrational energy (Hartree): 0.164864
Internal energy at 0 K (Hartree): -385.879923
Internal energy at 298.15 K (Hartree): -385.874537
Enthalpy at 298.15 K (Hartree): -385.873593
Free energy at 298.15 K (Hartree): -385.909277
Heat capacity at 298.15 K (cal/mol K): 24.9
Atomization energy at 0 K (kcal/mol): -1906.6471909421
Atomization energy at 298.15 K (kcal/mol): -1920.154949676
Atomization enthalpy at 298.15 K (kcal/mol): -1930.823857694
Atomization free energy at 298.15 K (kcal/mol): -1775.812191951