Molecule SMILES: CCCc1c(nc[nH]1)N
Rotational constants A, B, C (GHz): 3.11502, 0.98229, 0.78942
Dipole moment mu (Debye): 3.029
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.1793
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1488.4132
Zero-point vibrational energy (Hartree): 0.172326
Internal energy at 0 K (Hartree): -399.376328
Internal energy at 298.15 K (Hartree): -399.366653
Enthalpy at 298.15 K (Hartree): -399.365709
Free energy at 298.15 K (Hartree): -399.412365
Heat capacity at 298.15 K (cal/mol K): 34.956
Atomization energy at 0 K (kcal/mol): -1908.32389499
Atomization energy at 298.15 K (kcal/mol): -1920.027565349
Atomization enthalpy at 298.15 K (kcal/mol): -1931.289469372
Atomization free energy at 298.15 K (kcal/mol): -1774.3287606751