Molecule SMILES: c1c2c(ncn1)CCC2
Rotational constants A, B, C (GHz): 3.69315, 1.5527, 1.1237
Dipole moment mu (Debye): 2.946
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1051.0193
Zero-point vibrational energy (Hartree): 0.140751
Internal energy at 0 K (Hartree): -380.947907
Internal energy at 298.15 K (Hartree): -380.941279
Enthalpy at 298.15 K (Hartree): -380.940335
Free energy at 298.15 K (Hartree): -380.978942
Heat capacity at 298.15 K (cal/mol K): 26.246
Atomization energy at 0 K (kcal/mol): -1788.775272873
Atomization energy at 298.15 K (kcal/mol): -1799.7259324321
Atomization enthalpy at 298.15 K (kcal/mol): -1809.20884844
Atomization free energy at 298.15 K (kcal/mol): -1672.0058881171