Molecule SMILES: CCCc1ccc[nH]1
Rotational constants A, B, C (GHz): 6.3042, 1.03742, 0.9521
Dipole moment mu (Debye): 1.8671
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1270.3901
Zero-point vibrational energy (Hartree): 0.166931
Internal energy at 0 K (Hartree): -327.973997
Internal energy at 298.15 K (Hartree): -327.965737
Enthalpy at 298.15 K (Hartree): -327.964793
Free energy at 298.15 K (Hartree): -328.007476
Heat capacity at 298.15 K (cal/mol K): 30.514
Atomization energy at 0 K (kcal/mol): -1857.256585061
Atomization energy at 298.15 K (kcal/mol): -1868.9602554201
Atomization enthalpy at 298.15 K (kcal/mol): -1879.629790947
Atomization free energy at 298.15 K (kcal/mol): -1731.3996149671