Molecule SMILES: Cn1c2c(cn1)NCC2
Rotational constants A, B, C (GHz): 3.23294, 1.5547, 1.0773
Dipole moment mu (Debye): 2.8658
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.1822
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1104.8324
Zero-point vibrational energy (Hartree): 0.151427
Internal energy at 0 K (Hartree): -398.1368
Internal energy at 298.15 K (Hartree): -398.128907
Enthalpy at 298.15 K (Hartree): -398.127963
Free energy at 298.15 K (Hartree): -398.170383
Heat capacity at 298.15 K (cal/mol K): 29.206
Atomization energy at 0 K (kcal/mol): -1758.360539152
Atomization energy at 298.15 K (kcal/mol): -1769.4053250611
Atomization enthalpy at 298.15 K (kcal/mol): -1779.481237074
Atomization free energy at 298.15 K (kcal/mol): -1636.196459523