Molecule SMILES: CCCn1c(ncn1)N
Rotational constants A, B, C (GHz): 3.24712, 1.05974, 0.85127
Dipole moment mu (Debye): 3.7383
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1385.2996
Zero-point vibrational energy (Hartree): 0.161442
Internal energy at 0 K (Hartree): -415.424032
Internal energy at 298.15 K (Hartree): -415.414921
Enthalpy at 298.15 K (Hartree): -415.413977
Free energy at 298.15 K (Hartree): -415.458822
Heat capacity at 298.15 K (cal/mol K): 32.87
Atomization energy at 0 K (kcal/mol): -1789.654412982
Atomization energy at 298.15 K (kcal/mol): -1800.822818164
Atomization enthalpy at 298.15 K (kcal/mol): -1811.491726182
Atomization free energy at 298.15 K (kcal/mol): -1661.2541489111