Molecule SMILES: N#CC1CN2CC2CN1
Rotational constants A, B, C (GHz): 3.66573, 1.1957, 1.00671
Dipole moment mu (Debye): 4.0105
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1172.4479
Zero-point vibrational energy (Hartree): 0.150679
Internal energy at 0 K (Hartree): -398.103272
Internal energy at 298.15 K (Hartree): -398.095546
Enthalpy at 298.15 K (Hartree): -398.094602
Free energy at 298.15 K (Hartree): -398.13568
Heat capacity at 298.15 K (cal/mol K): 29.856
Atomization energy at 0 K (kcal/mol): -1737.3214174
Atomization energy at 298.15 K (kcal/mol): -1748.4709973121
Atomization enthalpy at 298.15 K (kcal/mol): -1758.546909325
Atomization free energy at 298.15 K (kcal/mol): -1614.420014696