Molecule SMILES: CCCc1c[nH]nc1N
Rotational constants A, B, C (GHz): 3.18538, 0.9857, 0.80021
Dipole moment mu (Debye): 1.7905
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1469.5567
Zero-point vibrational energy (Hartree): 0.172578
Internal energy at 0 K (Hartree): -399.359327
Internal energy at 298.15 K (Hartree): -399.349854
Enthalpy at 298.15 K (Hartree): -399.34891
Free energy at 298.15 K (Hartree): -399.394037
Heat capacity at 298.15 K (cal/mol K): 34.973
Atomization energy at 0 K (kcal/mol): -1897.655614481
Atomization energy at 298.15 K (kcal/mol): -1909.486041658
Atomization enthalpy at 298.15 K (kcal/mol): -1920.747945681
Atomization free energy at 298.15 K (kcal/mol): -1762.8277757231