Molecule SMILES: CCc1cc(on1)CC
Rotational constants A, B, C (GHz): 4.75276, 0.83706, 0.76941
Dipole moment mu (Debye): 2.9068
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1575.4046
Zero-point vibrational energy (Hartree): 0.17052
Internal energy at 0 K (Hartree): -403.167773
Internal energy at 298.15 K (Hartree): -403.158306
Enthalpy at 298.15 K (Hartree): -403.157361
Free energy at 298.15 K (Hartree): -403.203207
Heat capacity at 298.15 K (cal/mol K): 33.938
Atomization energy at 0 K (kcal/mol): -1938.3288653341
Atomization energy at 298.15 K (kcal/mol): -1950.1636850741
Atomization enthalpy at 298.15 K (kcal/mol): -1961.424961588
Atomization free energy at 298.15 K (kcal/mol): -1804.3155332581