Molecule SMILES: N#CC1CC2NC12C#N
Rotational constants A, B, C (GHz): 2.49547, 1.44025, 1.10381
Dipole moment mu (Debye): 5.3415
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1080.3884
Zero-point vibrational energy (Hartree): 0.102092
Internal energy at 0 K (Hartree): -395.706073
Internal energy at 298.15 K (Hartree): -395.698455
Enthalpy at 298.15 K (Hartree): -395.697511
Free energy at 298.15 K (Hartree): -395.738548
Heat capacity at 298.15 K (cal/mol K): 28.031
Atomization energy at 0 K (kcal/mol): -1488.760709937
Atomization energy at 298.15 K (kcal/mol): -1496.4238498451
Atomization enthalpy at 298.15 K (kcal/mol): -1504.127777838
Atomization free energy at 298.15 K (kcal/mol): -1392.64327388