Molecule SMILES: c1c[nH]cc1CC2CC2
Rotational constants A, B, C (GHz): 4.58798, 0.86502, 0.8208
Dipole moment mu (Debye): 1.8281
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1464.2473
Zero-point vibrational energy (Hartree): 0.173014
Internal energy at 0 K (Hartree): -366.035686
Internal energy at 298.15 K (Hartree): -366.027271
Enthalpy at 298.15 K (Hartree): -366.026327
Free energy at 298.15 K (Hartree): -366.069867
Heat capacity at 298.15 K (cal/mol K): 32.232
Atomization energy at 0 K (kcal/mol): -1992.1189368141
Atomization energy at 298.15 K (kcal/mol): -2004.6145235311
Atomization enthalpy at 298.15 K (kcal/mol): -2015.876427554
Atomization free energy at 298.15 K (kcal/mol): -1857.5753596331