Molecule SMILES: CN=C1CC2C(C#C)N12
Rotational constants A, B, C (GHz): 2.55212, 1.4408, 1.13225
Dipole moment mu (Debye): 3.1105
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1130.2602
Zero-point vibrational energy (Hartree): 0.134209
Internal energy at 0 K (Hartree): -380.786301
Internal energy at 298.15 K (Hartree): -380.777687
Enthalpy at 298.15 K (Hartree): -380.776743
Free energy at 298.15 K (Hartree): -380.81961
Heat capacity at 298.15 K (cal/mol K): 32.21
Atomization energy at 0 K (kcal/mol): -1687.366053419
Atomization energy at 298.15 K (kcal/mol): -1697.0704801041
Atomization enthalpy at 298.15 K (kcal/mol): -1706.553396112
Atomization free energy at 298.15 K (kcal/mol): -1572.023624129