Molecule SMILES: N=C1N2CC3C2C13C#N
Rotational constants A, B, C (GHz): 3.00252, 1.66997, 1.23527
Dipole moment mu (Debye): 5.0459
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 968.2571
Zero-point vibrational energy (Hartree): 0.102308
Internal energy at 0 K (Hartree): -395.665473
Internal energy at 298.15 K (Hartree): -395.658619
Enthalpy at 298.15 K (Hartree): -395.657675
Free energy at 298.15 K (Hartree): -395.696814
Heat capacity at 298.15 K (cal/mol K): 26.434
Atomization energy at 0 K (kcal/mol): -1463.283844537
Atomization energy at 298.15 K (kcal/mol): -1471.426401321
Atomization enthalpy at 298.15 K (kcal/mol): -1479.130329314
Atomization free energy at 298.15 K (kcal/mol): -1366.454813274