Molecule SMILES: CCn1cccn1
Rotational constants A, B, C (GHz): 6.79423, 2.01952, 1.73776
Dipole moment mu (Debye): 2.2096
Isotropic polarizability alpha (Bohr^3): 62.93
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 747.651
Zero-point vibrational energy (Hartree): 0.127378
Internal energy at 0 K (Hartree): -304.724717
Internal energy at 298.15 K (Hartree): -304.718192
Enthalpy at 298.15 K (Hartree): -304.717248
Free energy at 298.15 K (Hartree): -304.755771
Heat capacity at 298.15 K (cal/mol K): 23.551
Atomization energy at 0 K (kcal/mol): -1456.417641059
Atomization energy at 298.15 K (kcal/mol): -1465.654573539
Atomization enthalpy at 298.15 K (kcal/mol): -1473.952752555
Atomization free energy at 298.15 K (kcal/mol): -1357.914415784