Molecule SMILES: CCc1cc(n(c1)C)N
Rotational constants A, B, C (GHz): 3.35872, 1.01445, 0.83167
Dipole moment mu (Debye): 1.7089
Isotropic polarizability alpha (Bohr^3): 88.4
HOMO energy (Hartree): -0.1785
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1461.6701
Zero-point vibrational energy (Hartree): 0.182927
Internal energy at 0 K (Hartree): -383.309074
Internal energy at 298.15 K (Hartree): -383.298997
Enthalpy at 298.15 K (Hartree): -383.298053
Free energy at 298.15 K (Hartree): -383.344486
Heat capacity at 298.15 K (cal/mol K): 36.644
Atomization energy at 0 K (kcal/mol): -2014.725576048
Atomization energy at 298.15 K (kcal/mol): -2027.0661680421
Atomization enthalpy at 298.15 K (kcal/mol): -2038.92106807
Atomization free energy at 298.15 K (kcal/mol): -1873.9608746411