Molecule SMILES: CCc1c([nH]nc1N)C
Rotational constants A, B, C (GHz): 1.86102, 1.74349, 0.96952
Dipole moment mu (Debye): 2.0719
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1259.4848
Zero-point vibrational energy (Hartree): 0.171612
Internal energy at 0 K (Hartree): -399.366588
Internal energy at 298.15 K (Hartree): -399.356607
Enthalpy at 298.15 K (Hartree): -399.355663
Free energy at 298.15 K (Hartree): -399.401775
Heat capacity at 298.15 K (cal/mol K): 36.121
Atomization energy at 0 K (kcal/mol): -1902.21195733
Atomization energy at 298.15 K (kcal/mol): -1913.7236099351
Atomization enthalpy at 298.15 K (kcal/mol): -1924.985513958
Atomization free energy at 298.15 K (kcal/mol): -1767.6834403651