Molecule SMILES: CCn1ccnn1
Rotational constants A, B, C (GHz): 7.03098, 2.00382, 1.76024
Dipole moment mu (Debye): 4.5391
Isotropic polarizability alpha (Bohr^3): 58.79
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 729.4899
Zero-point vibrational energy (Hartree): 0.115235
Internal energy at 0 K (Hartree): -320.761312
Internal energy at 298.15 K (Hartree): -320.75488
Enthalpy at 298.15 K (Hartree): -320.753935
Free energy at 298.15 K (Hartree): -320.792587
Heat capacity at 298.15 K (cal/mol K): 22.628
Atomization energy at 0 K (kcal/mol): -1330.77716157
Atomization energy at 298.15 K (kcal/mol): -1339.183272134
Atomization enthalpy at 298.15 K (kcal/mol): -1346.887827636
Atomization free energy at 298.15 K (kcal/mol): -1238.789989751