Molecule SMILES: CC(C#C)C1=NOC=N1
Rotational constants A, B, C (GHz): 3.21466, 1.22852, 0.99249
Dipole moment mu (Debye): 0.8261
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1173.2615
Zero-point vibrational energy (Hartree): 0.111824
Internal energy at 0 K (Hartree): -416.774104
Internal energy at 298.15 K (Hartree): -416.765845
Enthalpy at 298.15 K (Hartree): -416.764901
Free energy at 298.15 K (Hartree): -416.807839
Heat capacity at 298.15 K (cal/mol K): 29.761
Atomization energy at 0 K (kcal/mol): -1543.3790932971
Atomization energy at 298.15 K (kcal/mol): -1551.5285526801
Atomization enthalpy at 298.15 K (kcal/mol): -1559.8254766781
Atomization free energy at 298.15 K (kcal/mol): -1441.4189209411