Molecule SMILES: Cn1c2c(cn1)CCN2
Rotational constants A, B, C (GHz): 3.17069, 1.59324, 1.08678
Dipole moment mu (Debye): 3.152
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.1873
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1099.2981
Zero-point vibrational energy (Hartree): 0.151509
Internal energy at 0 K (Hartree): -398.140187
Internal energy at 298.15 K (Hartree): -398.132304
Enthalpy at 298.15 K (Hartree): -398.13136
Free energy at 298.15 K (Hartree): -398.172964
Heat capacity at 298.15 K (cal/mol K): 29.273
Atomization energy at 0 K (kcal/mol): -1760.485912135
Atomization energy at 298.15 K (kcal/mol): -1771.536973134
Atomization enthalpy at 298.15 K (kcal/mol): -1781.612885147
Atomization free energy at 298.15 K (kcal/mol): -1637.816060252