Molecule SMILES: c1c(cn[nH]1)CN2CC2
Rotational constants A, B, C (GHz): 3.78501, 1.07726, 1.04531
Dipole moment mu (Debye): 2.3491
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1204.5326
Zero-point vibrational energy (Hartree): 0.150532
Internal energy at 0 K (Hartree): -398.109806
Internal energy at 298.15 K (Hartree): -398.101974
Enthalpy at 298.15 K (Hartree): -398.10103
Free energy at 298.15 K (Hartree): -398.142943
Heat capacity at 298.15 K (cal/mol K): 29.468
Atomization energy at 0 K (kcal/mol): -1741.421561206
Atomization energy at 298.15 K (kcal/mol): -1752.504625164
Atomization enthalpy at 298.15 K (kcal/mol): -1762.580537177
Atomization free energy at 298.15 K (kcal/mol): -1618.977612563