Molecule SMILES: N#CC12CCN1C=NC2
Rotational constants A, B, C (GHz): 2.66048, 1.70801, 1.32207
Dipole moment mu (Debye): 4.1193
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 977.5912
Zero-point vibrational energy (Hartree): 0.126809
Internal energy at 0 K (Hartree): -396.928427
Internal energy at 298.15 K (Hartree): -396.92113
Enthalpy at 298.15 K (Hartree): -396.920186
Free energy at 298.15 K (Hartree): -396.960391
Heat capacity at 298.15 K (cal/mol K): 27.605
Atomization energy at 0 K (kcal/mol): -1627.947226209
Atomization energy at 298.15 K (kcal/mol): -1637.588901994
Atomization enthalpy at 298.15 K (kcal/mol): -1646.478821997
Atomization free energy at 298.15 K (kcal/mol): -1518.138171281