Molecule SMILES: c1c(nn[nH]1)CN2CC2
Rotational constants A, B, C (GHz): 5.22325, 0.91794, 0.85812
Dipole moment mu (Debye): 3.4005
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1342.6861
Zero-point vibrational energy (Hartree): 0.138056
Internal energy at 0 K (Hartree): -414.150941
Internal energy at 298.15 K (Hartree): -414.143172
Enthalpy at 298.15 K (Hartree): -414.142227
Free energy at 298.15 K (Hartree): -414.184543
Heat capacity at 298.15 K (cal/mol K): 28.519
Atomization energy at 0 K (kcal/mol): -1618.629972577
Atomization energy at 298.15 K (kcal/mol): -1628.863389349
Atomization enthalpy at 298.15 K (kcal/mol): -1638.345677848
Atomization free energy at 298.15 K (kcal/mol): -1502.8551895861