Molecule SMILES: CC(C#C)C1=CN=NO1
Rotational constants A, B, C (GHz): 3.28653, 1.13707, 1.04144
Dipole moment mu (Debye): 3.8332
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1175.4374
Zero-point vibrational energy (Hartree): 0.110798
Internal energy at 0 K (Hartree): -416.752464
Internal energy at 298.15 K (Hartree): -416.74403
Enthalpy at 298.15 K (Hartree): -416.743086
Free energy at 298.15 K (Hartree): -416.786286
Heat capacity at 298.15 K (cal/mol K): 30.42
Atomization energy at 0 K (kcal/mol): -1529.799798537
Atomization energy at 298.15 K (kcal/mol): -1537.8394438451
Atomization enthalpy at 298.15 K (kcal/mol): -1546.1363678431
Atomization free energy at 298.15 K (kcal/mol): -1427.8942194641