Molecule SMILES: N#CC12CN1CCC=C2
Rotational constants A, B, C (GHz): 2.94231, 1.45113, 1.21038
Dipole moment mu (Debye): 5.0712
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1061.9037
Zero-point vibrational energy (Hartree): 0.137869
Internal energy at 0 K (Hartree): -380.862377
Internal energy at 298.15 K (Hartree): -380.854825
Enthalpy at 298.15 K (Hartree): -380.853881
Free energy at 298.15 K (Hartree): -380.894368
Heat capacity at 298.15 K (cal/mol K): 29.322
Atomization energy at 0 K (kcal/mol): -1735.104428103
Atomization energy at 298.15 K (kcal/mol): -1745.475269346
Atomization enthalpy at 298.15 K (kcal/mol): -1754.958185354
Atomization free energy at 298.15 K (kcal/mol): -1618.934941951