Molecule SMILES: Cc1cc([nH]n1)C2CC2
Rotational constants A, B, C (GHz): 5.51413, 0.91953, 0.84505
Dipole moment mu (Debye): 2.558
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1414.3272
Zero-point vibrational energy (Hartree): 0.160866
Internal energy at 0 K (Hartree): -382.090043
Internal energy at 298.15 K (Hartree): -382.081437
Enthalpy at 298.15 K (Hartree): -382.080493
Free energy at 298.15 K (Hartree): -382.123953
Heat capacity at 298.15 K (cal/mol K): 32.073
Atomization energy at 0 K (kcal/mol): -1877.624272183
Atomization energy at 298.15 K (kcal/mol): -1889.110824428
Atomization enthalpy at 298.15 K (kcal/mol): -1899.779732446
Atomization free energy at 298.15 K (kcal/mol): -1749.28801403