Molecule SMILES: CCCc1cn[nH]c1N
Rotational constants A, B, C (GHz): 3.1129, 0.97709, 0.79061
Dipole moment mu (Debye): 3.17
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1485.1336
Zero-point vibrational energy (Hartree): 0.172438
Internal energy at 0 K (Hartree): -399.355504
Internal energy at 298.15 K (Hartree): -399.345891
Enthalpy at 298.15 K (Hartree): -399.344947
Free energy at 298.15 K (Hartree): -399.390737
Heat capacity at 298.15 K (cal/mol K): 34.884
Atomization energy at 0 K (kcal/mol): -1895.256647574
Atomization energy at 298.15 K (kcal/mol): -1906.999223491
Atomization enthalpy at 298.15 K (kcal/mol): -1918.261127514
Atomization free energy at 298.15 K (kcal/mol): -1760.7569960231