Molecule SMILES: CCCn1nc(nn1)N
Rotational constants A, B, C (GHz): 4.88229, 0.84098, 0.75818
Dipole moment mu (Debye): 2.6258
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1526.5626
Zero-point vibrational energy (Hartree): 0.149183
Internal energy at 0 K (Hartree): -431.446849
Internal energy at 298.15 K (Hartree): -431.437898
Enthalpy at 298.15 K (Hartree): -431.436953
Free energy at 298.15 K (Hartree): -431.481437
Heat capacity at 298.15 K (cal/mol K): 32.131
Atomization energy at 0 K (kcal/mol): -1655.368114491
Atomization energy at 298.15 K (kcal/mol): -1665.74774086
Atomization enthalpy at 298.15 K (kcal/mol): -1675.823025364
Atomization free energy at 298.15 K (kcal/mol): -1533.218467569