Molecule SMILES: N#CC1CNC1C1CN1
Rotational constants A, B, C (GHz): 2.40908, 1.51162, 1.08927
Dipole moment mu (Debye): 6.1135
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1132.0371
Zero-point vibrational energy (Hartree): 0.149774
Internal energy at 0 K (Hartree): -398.085878
Internal energy at 298.15 K (Hartree): -398.077554
Enthalpy at 298.15 K (Hartree): -398.07661
Free energy at 298.15 K (Hartree): -398.119551
Heat capacity at 298.15 K (cal/mol K): 30.558
Atomization energy at 0 K (kcal/mol): -1726.406525854
Atomization energy at 298.15 K (kcal/mol): -1737.1808553841
Atomization enthalpy at 298.15 K (kcal/mol): -1747.256767397
Atomization free energy at 298.15 K (kcal/mol): -1604.298922035