Molecule SMILES: CCc1cc(cn1C)N
Rotational constants A, B, C (GHz): 2.80386, 1.16368, 0.88613
Dipole moment mu (Debye): 1.8099
Isotropic polarizability alpha (Bohr^3): 88.56
HOMO energy (Hartree): -0.1669
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1379.2374
Zero-point vibrational energy (Hartree): 0.18294
Internal energy at 0 K (Hartree): -383.305753
Internal energy at 298.15 K (Hartree): -383.295679
Enthalpy at 298.15 K (Hartree): -383.294735
Free energy at 298.15 K (Hartree): -383.340809
Heat capacity at 298.15 K (cal/mol K): 36.873
Atomization energy at 0 K (kcal/mol): -2012.641618659
Atomization energy at 298.15 K (kcal/mol): -2024.9840931801
Atomization enthalpy at 298.15 K (kcal/mol): -2036.838993208
Atomization free energy at 298.15 K (kcal/mol): -1871.653524048