Molecule SMILES: Cn1cnc2c1CCN2
Rotational constants A, B, C (GHz): 3.19025, 1.5779, 1.08297
Dipole moment mu (Debye): 3.7244
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.1719
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1101.5446
Zero-point vibrational energy (Hartree): 0.151556
Internal energy at 0 K (Hartree): -398.154412
Internal energy at 298.15 K (Hartree): -398.146632
Enthalpy at 298.15 K (Hartree): -398.145687
Free energy at 298.15 K (Hartree): -398.186827
Heat capacity at 298.15 K (cal/mol K): 29.247
Atomization energy at 0 K (kcal/mol): -1769.41222766
Atomization energy at 298.15 K (kcal/mol): -1780.5279220861
Atomization enthalpy at 298.15 K (kcal/mol): -1790.60320659
Atomization free energy at 298.15 K (kcal/mol): -1646.515217519