Molecule SMILES: N#CC1CC2CN2C=N1
Rotational constants A, B, C (GHz): 4.38625, 1.17497, 0.99895
Dipole moment mu (Debye): 5.5873
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1142.3021
Zero-point vibrational energy (Hartree): 0.126881
Internal energy at 0 K (Hartree): -396.922383
Internal energy at 298.15 K (Hartree): -396.915117
Enthalpy at 298.15 K (Hartree): -396.914173
Free energy at 298.15 K (Hartree): -396.954255
Heat capacity at 298.15 K (cal/mol K): 27.817
Atomization energy at 0 K (kcal/mol): -1624.1545618131
Atomization energy at 298.15 K (kcal/mol): -1633.8156903771
Atomization enthalpy at 298.15 K (kcal/mol): -1642.70561038
Atomization free energy at 298.15 K (kcal/mol): -1514.287776057