Molecule SMILES: N#CC12CN=C3CC1N23
Rotational constants A, B, C (GHz): 3.92462, 1.55881, 1.24804
Dipole moment mu (Debye): 3.313
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0713
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 944.6133
Zero-point vibrational energy (Hartree): 0.101942
Internal energy at 0 K (Hartree): -395.633247
Internal energy at 298.15 K (Hartree): -395.626647
Enthalpy at 298.15 K (Hartree): -395.625703
Free energy at 298.15 K (Hartree): -395.66412
Heat capacity at 298.15 K (cal/mol K): 25.873
Atomization energy at 0 K (kcal/mol): -1443.061739503
Atomization energy at 298.15 K (kcal/mol): -1451.363683573
Atomization enthalpy at 298.15 K (kcal/mol): -1459.067611566
Atomization free energy at 298.15 K (kcal/mol): -1345.939034028