Molecule SMILES: N#CC1C=CCC2CN12
Rotational constants A, B, C (GHz): 3.23781, 1.43803, 1.12318
Dipole moment mu (Debye): 4.7781
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1074.7133
Zero-point vibrational energy (Hartree): 0.13789
Internal energy at 0 K (Hartree): -380.860563
Internal energy at 298.15 K (Hartree): -380.853008
Enthalpy at 298.15 K (Hartree): -380.852064
Free energy at 298.15 K (Hartree): -380.892873
Heat capacity at 298.15 K (cal/mol K): 29.048
Atomization energy at 0 K (kcal/mol): -1733.966126777
Atomization energy at 298.15 K (kcal/mol): -1744.3350854931
Atomization enthalpy at 298.15 K (kcal/mol): -1753.818001501
Atomization free energy at 298.15 K (kcal/mol): -1617.996815996