Molecule SMILES: CCCc1cc[nH]n1
Rotational constants A, B, C (GHz): 6.48856, 1.04133, 0.96275
Dipole moment mu (Debye): 1.9389
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1243.8696
Zero-point vibrational energy (Hartree): 0.155707
Internal energy at 0 K (Hartree): -344.017519
Internal energy at 298.15 K (Hartree): -344.009492
Enthalpy at 298.15 K (Hartree): -344.008548
Free energy at 298.15 K (Hartree): -344.051077
Heat capacity at 298.15 K (cal/mol K): 29.108
Atomization energy at 0 K (kcal/mol): -1735.962860415
Atomization energy at 298.15 K (kcal/mol): -1746.9235601181
Atomization enthalpy at 298.15 K (kcal/mol): -1757.00009964
Atomization free energy at 298.15 K (kcal/mol): -1616.5328374991