Molecule SMILES: CCCn1ncc(n1)N
Rotational constants A, B, C (GHz): 4.54519, 0.84256, 0.757
Dipole moment mu (Debye): 1.1066
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1549.6283
Zero-point vibrational energy (Hartree): 0.161089
Internal energy at 0 K (Hartree): -415.401439
Internal energy at 298.15 K (Hartree): -415.392274
Enthalpy at 298.15 K (Hartree): -415.39133
Free energy at 298.15 K (Hartree): -415.436429
Heat capacity at 298.15 K (cal/mol K): 33.097
Atomization energy at 0 K (kcal/mol): -1775.477102145
Atomization energy at 298.15 K (kcal/mol): -1786.611621841
Atomization enthalpy at 298.15 K (kcal/mol): -1797.280529859
Atomization free energy at 298.15 K (kcal/mol): -1647.202339874