Molecule SMILES: C#CC1=CC(=NO)CN1
Rotational constants A, B, C (GHz): 3.9626, 0.98818, 0.79629
Dipole moment mu (Debye): 2.0997
Isotropic polarizability alpha (Bohr^3): 88.76
HOMO energy (Hartree): -0.1924
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1457
Electronic spatial extent r2 (Bohr^2): 1347.5301
Zero-point vibrational energy (Hartree): 0.112104
Internal energy at 0 K (Hartree): -416.745305
Internal energy at 298.15 K (Hartree): -416.736933
Enthalpy at 298.15 K (Hartree): -416.735989
Free energy at 298.15 K (Hartree): -416.778248
Heat capacity at 298.15 K (cal/mol K): 31.519
Atomization energy at 0 K (kcal/mol): -1525.307461606
Atomization energy at 298.15 K (kcal/mol): -1533.386012472
Atomization enthalpy at 298.15 K (kcal/mol): -1541.68293647
Atomization free energy at 298.15 K (kcal/mol): -1422.850302122