Molecule SMILES: N#CCN1C2CC1C2
Rotational constants A, B, C (GHz): 5.53192, 1.31169, 1.27004
Dipole moment mu (Debye): 4.6154
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 980.3335
Zero-point vibrational energy (Hartree): 0.131523
Internal energy at 0 K (Hartree): -342.712395
Internal energy at 298.15 K (Hartree): -342.705551
Enthalpy at 298.15 K (Hartree): -342.704607
Free energy at 298.15 K (Hartree): -342.744031
Heat capacity at 298.15 K (cal/mol K): 26.019
Atomization energy at 0 K (kcal/mol): -1544.837424213
Atomization energy at 298.15 K (kcal/mol): -1554.763361575
Atomization enthalpy at 298.15 K (kcal/mol): -1563.653909087
Atomization free energy at 298.15 K (kcal/mol): -1437.572290771