Molecule SMILES: N#CC1C2C=CCN12
Rotational constants A, B, C (GHz): 3.54953, 2.08337, 1.90716
Dipole moment mu (Debye): 3.0337
Isotropic polarizability alpha (Bohr^3): 66.1
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 749.4466
Zero-point vibrational energy (Hartree): 0.108973
Internal energy at 0 K (Hartree): -341.572882
Internal energy at 298.15 K (Hartree): -341.566559
Enthalpy at 298.15 K (Hartree): -341.565615
Free energy at 298.15 K (Hartree): -341.603295
Heat capacity at 298.15 K (cal/mol K): 24.187
Atomization energy at 0 K (kcal/mol): -1457.63438101
Atomization energy at 298.15 K (kcal/mol): -1466.110145073
Atomization enthalpy at 298.15 K (kcal/mol): -1473.814700575
Atomization free energy at 298.15 K (kcal/mol): -1362.972765833