Molecule SMILES: CCCc1c(nn[nH]1)N
Rotational constants A, B, C (GHz): 3.1555, 0.98557, 0.79688
Dipole moment mu (Debye): 4.328
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1460.1213
Zero-point vibrational energy (Hartree): 0.160605
Internal energy at 0 K (Hartree): -415.396335
Internal energy at 298.15 K (Hartree): -415.386955
Enthalpy at 298.15 K (Hartree): -415.386011
Free energy at 298.15 K (Hartree): -415.431625
Heat capacity at 298.15 K (cal/mol K): 33.679
Atomization energy at 0 K (kcal/mol): -1772.2742962091
Atomization energy at 298.15 K (kcal/mol): -1783.2739014701
Atomization enthalpy at 298.15 K (kcal/mol): -1793.942809488
Atomization free energy at 298.15 K (kcal/mol): -1644.1877866381