Molecule SMILES: NC1=C(NC=C1)C1CN1
Rotational constants A, B, C (GHz): 2.8703, 1.40962, 0.99867
Dipole moment mu (Debye): 1.3128
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.1799
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1172.8495
Zero-point vibrational energy (Hartree): 0.150443
Internal energy at 0 K (Hartree): -398.12729
Internal energy at 298.15 K (Hartree): -398.118903
Enthalpy at 298.15 K (Hartree): -398.117959
Free energy at 298.15 K (Hartree): -398.160351
Heat capacity at 298.15 K (cal/mol K): 32.12
Atomization energy at 0 K (kcal/mol): -1752.392928562
Atomization energy at 298.15 K (kcal/mol): -1763.127725025
Atomization enthalpy at 298.15 K (kcal/mol): -1773.203637038
Atomization free energy at 298.15 K (kcal/mol): -1629.901289235