Molecule SMILES: N#CC1CN2CCC2=N1
Rotational constants A, B, C (GHz): 4.67025, 1.10758, 0.99631
Dipole moment mu (Debye): 5.7276
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1172.2058
Zero-point vibrational energy (Hartree): 0.12681
Internal energy at 0 K (Hartree): -396.924495
Internal energy at 298.15 K (Hartree): -396.917144
Enthalpy at 298.15 K (Hartree): -396.9162
Free energy at 298.15 K (Hartree): -396.956617
Heat capacity at 298.15 K (cal/mol K): 27.645
Atomization energy at 0 K (kcal/mol): -1625.479860821
Atomization energy at 298.15 K (kcal/mol): -1635.08765112
Atomization enthalpy at 298.15 K (kcal/mol): -1643.977571123
Atomization free energy at 298.15 K (kcal/mol): -1515.769952315