Molecule SMILES: c1c2c([nH]c1N)CCN2
Rotational constants A, B, C (GHz): 4.65113, 1.18819, 0.96626
Dipole moment mu (Debye): 1.0994
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.1542
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1203.979
Zero-point vibrational energy (Hartree): 0.151685
Internal energy at 0 K (Hartree): -398.148229
Internal energy at 298.15 K (Hartree): -398.14025
Enthalpy at 298.15 K (Hartree): -398.139306
Free energy at 298.15 K (Hartree): -398.180559
Heat capacity at 298.15 K (cal/mol K): 30.962
Atomization energy at 0 K (kcal/mol): -1765.5323395131
Atomization energy at 298.15 K (kcal/mol): -1776.523159648
Atomization enthalpy at 298.15 K (kcal/mol): -1786.599071661
Atomization free energy at 298.15 K (kcal/mol): -1642.5819911071