Molecule SMILES: CCc1cc([nH]c1)CC
Rotational constants A, B, C (GHz): 3.67297, 0.8523, 0.77375
Dipole moment mu (Debye): 1.7843
Isotropic polarizability alpha (Bohr^3): 91.48
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1611.6038
Zero-point vibrational energy (Hartree): 0.194739
Internal energy at 0 K (Hartree): -367.266606
Internal energy at 298.15 K (Hartree): -367.256708
Enthalpy at 298.15 K (Hartree): -367.255764
Free energy at 298.15 K (Hartree): -367.302227
Heat capacity at 298.15 K (cal/mol K): 36.462
Atomization energy at 0 K (kcal/mol): -2136.6806951801
Atomization energy at 298.15 K (kcal/mol): -2150.0227915381
Atomization enthalpy at 298.15 K (kcal/mol): -2162.470687571
Atomization free energy at 298.15 K (kcal/mol): -1989.6697691871