Molecule SMILES: NC1=NC(CO1)C#C
Rotational constants A, B, C (GHz): 5.13379, 1.40769, 1.20374
Dipole moment mu (Debye): 1.8531
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 969.4278
Zero-point vibrational energy (Hartree): 0.107775
Internal energy at 0 K (Hartree): -378.705633
Internal energy at 298.15 K (Hartree): -378.698088
Enthalpy at 298.15 K (Hartree): -378.697143
Free energy at 298.15 K (Hartree): -378.738031
Heat capacity at 298.15 K (cal/mol K): 27.728
Atomization energy at 0 K (kcal/mol): -1404.260975506
Atomization energy at 298.15 K (kcal/mol): -1411.969296062
Atomization enthalpy at 298.15 K (kcal/mol): -1419.673224055
Atomization free energy at 298.15 K (kcal/mol): -1310.588942022