Molecule SMILES: CCc1cc([nH]n1)C
Rotational constants A, B, C (GHz): 5.17206, 1.24572, 1.08237
Dipole moment mu (Debye): 2.3917
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1146.6982
Zero-point vibrational energy (Hartree): 0.154768
Internal energy at 0 K (Hartree): -344.025109
Internal energy at 298.15 K (Hartree): -344.0166
Enthalpy at 298.15 K (Hartree): -344.015655
Free energy at 298.15 K (Hartree): -344.059084
Heat capacity at 298.15 K (cal/mol K): 30.3
Atomization energy at 0 K (kcal/mol): -1740.725653725
Atomization energy at 298.15 K (kcal/mol): -1751.38389409
Atomization enthalpy at 298.15 K (kcal/mol): -1761.459806103
Atomization free energy at 298.15 K (kcal/mol): -1621.557302062