Molecule SMILES: NC(C#C)C1=CN=NO1
Rotational constants A, B, C (GHz): 3.32604, 1.14385, 1.04545
Dipole moment mu (Debye): 2.6072
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1149.0404
Zero-point vibrational energy (Hartree): 0.099948
Internal energy at 0 K (Hartree): -432.79241
Internal energy at 298.15 K (Hartree): -432.784112
Enthalpy at 298.15 K (Hartree): -432.783168
Free energy at 298.15 K (Hartree): -432.82605
Heat capacity at 298.15 K (cal/mol K): 29.909
Atomization energy at 0 K (kcal/mol): -1406.262101707
Atomization energy at 298.15 K (kcal/mol): -1413.497907986
Atomization enthalpy at 298.15 K (kcal/mol): -1421.201835979
Atomization free energy at 298.15 K (kcal/mol): -1310.6196899631