Molecule SMILES: NC(C#C)C1=CC=NO1
Rotational constants A, B, C (GHz): 3.27807, 1.14608, 1.06113
Dipole moment mu (Debye): 2.6406
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1164.8261
Zero-point vibrational energy (Hartree): 0.11264
Internal energy at 0 K (Hartree): -416.751979
Internal energy at 298.15 K (Hartree): -416.743675
Enthalpy at 298.15 K (Hartree): -416.742731
Free energy at 298.15 K (Hartree): -416.785614
Heat capacity at 298.15 K (cal/mol K): 30.296
Atomization energy at 0 K (kcal/mol): -1529.4954566721
Atomization energy at 298.15 K (kcal/mol): -1537.6166781501
Atomization enthalpy at 298.15 K (kcal/mol): -1545.913602148
Atomization free energy at 298.15 K (kcal/mol): -1427.4725334161