Molecule SMILES: CCCn1cnc(n1)N
Rotational constants A, B, C (GHz): 4.61026, 0.8394, 0.74838
Dipole moment mu (Debye): 2.2243
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1553.3166
Zero-point vibrational energy (Hartree): 0.161393
Internal energy at 0 K (Hartree): -415.425898
Internal energy at 298.15 K (Hartree): -415.416824
Enthalpy at 298.15 K (Hartree): -415.41588
Free energy at 298.15 K (Hartree): -415.460496
Heat capacity at 298.15 K (cal/mol K): 33.012
Atomization energy at 0 K (kcal/mol): -1790.825344776
Atomization energy at 298.15 K (kcal/mol): -1802.0169677911
Atomization enthalpy at 298.15 K (kcal/mol): -1812.685875809
Atomization free energy at 298.15 K (kcal/mol): -1662.304598977