Molecule SMILES: CCc1ccn[nH]1
Rotational constants A, B, C (GHz): 6.80861, 1.8713, 1.63672
Dipole moment mu (Debye): 2.6876
Isotropic polarizability alpha (Bohr^3): 62.61
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 780.9249
Zero-point vibrational energy (Hartree): 0.127531
Internal energy at 0 K (Hartree): -304.728323
Internal energy at 298.15 K (Hartree): -304.721644
Enthalpy at 298.15 K (Hartree): -304.7207
Free energy at 298.15 K (Hartree): -304.759587
Heat capacity at 298.15 K (cal/mol K): 24.075
Atomization energy at 0 K (kcal/mol): -1458.680438513
Atomization energy at 298.15 K (kcal/mol): -1467.8207346071
Atomization enthalpy at 298.15 K (kcal/mol): -1476.118913623
Atomization free energy at 298.15 K (kcal/mol): -1360.3089901281