Molecule SMILES: c1c[nH]c2c1CCCC2
Rotational constants A, B, C (GHz): 3.30106, 1.49149, 1.07179
Dipole moment mu (Debye): 1.6981
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.188
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1135.8444
Zero-point vibrational energy (Hartree): 0.175663
Internal energy at 0 K (Hartree): -366.077554
Internal energy at 298.15 K (Hartree): -366.070169
Enthalpy at 298.15 K (Hartree): -366.069224
Free energy at 298.15 K (Hartree): -366.109106
Heat capacity at 298.15 K (cal/mol K): 30.276
Atomization energy at 0 K (kcal/mol): -2018.3914836261
Atomization energy at 298.15 K (kcal/mol): -2031.5334046131
Atomization enthalpy at 298.15 K (kcal/mol): -2042.794681127
Atomization free energy at 298.15 K (kcal/mol): -1882.1981852841