Molecule SMILES: CCCc1cc[nH]c1
Rotational constants A, B, C (GHz): 6.34993, 1.0126, 0.9323
Dipole moment mu (Debye): 1.7983
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1288.2265
Zero-point vibrational energy (Hartree): 0.166915
Internal energy at 0 K (Hartree): -327.972005
Internal energy at 298.15 K (Hartree): -327.963744
Enthalpy at 298.15 K (Hartree): -327.9628
Free energy at 298.15 K (Hartree): -328.005394
Heat capacity at 298.15 K (cal/mol K): 30.605
Atomization energy at 0 K (kcal/mol): -1856.0065871331
Atomization energy at 298.15 K (kcal/mol): -1867.7096299831
Atomization enthalpy at 298.15 K (kcal/mol): -1878.37916551
Atomization free energy at 298.15 K (kcal/mol): -1730.0931412291