Molecule SMILES: N#CC1C2CNC12C#N
Rotational constants A, B, C (GHz): 2.92653, 1.32798, 1.10693
Dipole moment mu (Debye): 4.4041
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1077.2817
Zero-point vibrational energy (Hartree): 0.102045
Internal energy at 0 K (Hartree): -395.699741
Internal energy at 298.15 K (Hartree): -395.692067
Enthalpy at 298.15 K (Hartree): -395.691123
Free energy at 298.15 K (Hartree): -395.73218
Heat capacity at 298.15 K (cal/mol K): 28.218
Atomization energy at 0 K (kcal/mol): -1484.787322949
Atomization energy at 298.15 K (kcal/mol): -1492.415322353
Atomization enthalpy at 298.15 K (kcal/mol): -1500.119250346
Atomization free energy at 298.15 K (kcal/mol): -1388.6472965681