Molecule SMILES: CCCc1[nH]nc(n1)N
Rotational constants A, B, C (GHz): 4.63453, 0.80977, 0.72129
Dipole moment mu (Debye): 2.0872
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1599.809
Zero-point vibrational energy (Hartree): 0.161318
Internal energy at 0 K (Hartree): -415.43234
Internal energy at 298.15 K (Hartree): -415.4231
Enthalpy at 298.15 K (Hartree): -415.422156
Free energy at 298.15 K (Hartree): -415.467366
Heat capacity at 298.15 K (cal/mol K): 33.656
Atomization energy at 0 K (kcal/mol): -1794.8677577541
Atomization energy at 298.15 K (kcal/mol): -1805.955214275
Atomization enthalpy at 298.15 K (kcal/mol): -1816.624122293
Atomization free energy at 298.15 K (kcal/mol): -1666.6155858071