Molecule SMILES: N#CC12CC3CCN1C23
Rotational constants A, B, C (GHz): 4.09897, 1.33719, 1.20865
Dipole moment mu (Debye): 5.3068
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1039.9067
Zero-point vibrational energy (Hartree): 0.13888
Internal energy at 0 K (Hartree): -380.852516
Internal energy at 298.15 K (Hartree): -380.845625
Enthalpy at 298.15 K (Hartree): -380.844681
Free energy at 298.15 K (Hartree): -380.88373
Heat capacity at 298.15 K (cal/mol K): 27.547
Atomization energy at 0 K (kcal/mol): -1728.916561854
Atomization energy at 298.15 K (kcal/mol): -1739.702186546
Atomization enthalpy at 298.15 K (kcal/mol): -1749.185102554
Atomization free energy at 298.15 K (kcal/mol): -1612.2595012091