Molecule SMILES: CCCc1[nH]cc(n1)C
Rotational constants A, B, C (GHz): 4.50021, 0.78543, 0.71347
Dipole moment mu (Debye): 3.0876
Isotropic polarizability alpha (Bohr^3): 87.24
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1680.9783
Zero-point vibrational energy (Hartree): 0.18304
Internal energy at 0 K (Hartree): -383.33245
Internal energy at 298.15 K (Hartree): -383.322643
Enthalpy at 298.15 K (Hartree): -383.321699
Free energy at 298.15 K (Hartree): -383.368415
Heat capacity at 298.15 K (cal/mol K): 35.312
Atomization energy at 0 K (kcal/mol): -2029.394226432
Atomization energy at 298.15 K (kcal/mol): -2041.9042458561
Atomization enthalpy at 298.15 K (kcal/mol): -2053.759145884
Atomization free energy at 298.15 K (kcal/mol): -1888.9765375021