Molecule SMILES: CCCc1cc([nH]n1)C
Rotational constants A, B, C (GHz): 4.81415, 0.75656, 0.69198
Dipole moment mu (Debye): 2.4087
Isotropic polarizability alpha (Bohr^3): 86.99
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1717.4876
Zero-point vibrational energy (Hartree): 0.183103
Internal energy at 0 K (Hartree): -383.313924
Internal energy at 298.15 K (Hartree): -383.304036
Enthalpy at 298.15 K (Hartree): -383.303092
Free energy at 298.15 K (Hartree): -383.350232
Heat capacity at 298.15 K (cal/mol K): 35.192
Atomization energy at 0 K (kcal/mol): -2017.768994698
Atomization energy at 298.15 K (kcal/mol): -2030.228185893
Atomization enthalpy at 298.15 K (kcal/mol): -2042.083085921
Atomization free energy at 298.15 K (kcal/mol): -1877.5665413551