Molecule SMILES: N=C1N2CC2C=C1C#N
Rotational constants A, B, C (GHz): 3.44477, 1.42877, 1.08742
Dipole moment mu (Debye): 4.7883
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0828
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1047.723
Zero-point vibrational energy (Hartree): 0.102902
Internal energy at 0 K (Hartree): -395.729045
Internal energy at 298.15 K (Hartree): -395.721993
Enthalpy at 298.15 K (Hartree): -395.721048
Free energy at 298.15 K (Hartree): -395.760706
Heat capacity at 298.15 K (cal/mol K): 26.79
Atomization energy at 0 K (kcal/mol): -1503.175846685
Atomization energy at 298.15 K (kcal/mol): -1511.194156687
Atomization enthalpy at 298.15 K (kcal/mol): -1518.897457171
Atomization free energy at 298.15 K (kcal/mol): -1406.547618302