Molecule SMILES: CCc1cc(n(n1)C)N
Rotational constants A, B, C (GHz): 3.38049, 1.05554, 0.86023
Dipole moment mu (Debye): 3.0498
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1408.7966
Zero-point vibrational energy (Hartree): 0.171619
Internal energy at 0 K (Hartree): -399.358848
Internal energy at 298.15 K (Hartree): -399.348985
Enthalpy at 298.15 K (Hartree): -399.348041
Free energy at 298.15 K (Hartree): -399.394313
Heat capacity at 298.15 K (cal/mol K): 35.4
Atomization energy at 0 K (kcal/mol): -1897.35503767
Atomization energy at 298.15 K (kcal/mol): -1908.9407363371
Atomization enthalpy at 298.15 K (kcal/mol): -1920.20264036
Atomization free energy at 298.15 K (kcal/mol): -1763.0009682071