Molecule SMILES: N#CC1=CCC2NC2C1
Rotational constants A, B, C (GHz): 3.7563, 1.18231, 0.98401
Dipole moment mu (Debye): 5.6503
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1182.3384
Zero-point vibrational energy (Hartree): 0.13888
Internal energy at 0 K (Hartree): -380.882628
Internal energy at 298.15 K (Hartree): -380.87512
Enthalpy at 298.15 K (Hartree): -380.874176
Free energy at 298.15 K (Hartree): -380.914803
Heat capacity at 298.15 K (cal/mol K): 28.935
Atomization energy at 0 K (kcal/mol): -1747.812112862
Atomization energy at 298.15 K (kcal/mol): -1758.210564501
Atomization enthalpy at 298.15 K (kcal/mol): -1767.693480509
Atomization free energy at 298.15 K (kcal/mol): -1631.758088366