Molecule SMILES: N#CCC1CN2CC12
Rotational constants A, B, C (GHz): 5.91091, 1.20622, 1.12325
Dipole moment mu (Debye): 3.4877
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1043.7215
Zero-point vibrational energy (Hartree): 0.131873
Internal energy at 0 K (Hartree): -342.749129
Internal energy at 298.15 K (Hartree): -342.741958
Enthalpy at 298.15 K (Hartree): -342.741014
Free energy at 298.15 K (Hartree): -342.781081
Heat capacity at 298.15 K (cal/mol K): 26.571
Atomization energy at 0 K (kcal/mol): -1567.888339819
Atomization energy at 298.15 K (kcal/mol): -1577.6090817381
Atomization enthalpy at 298.15 K (kcal/mol): -1586.49962925
Atomization free energy at 298.15 K (kcal/mol): -1460.821499221