Molecule SMILES: C#CC1=CC(=NO)CC1
Rotational constants A, B, C (GHz): 3.59542, 0.99454, 0.78657
Dipole moment mu (Debye): 0.9932
Isotropic polarizability alpha (Bohr^3): 92.22
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 1379.4487
Zero-point vibrational energy (Hartree): 0.123383
Internal energy at 0 K (Hartree): -400.701141
Internal energy at 298.15 K (Hartree): -400.692532
Enthalpy at 298.15 K (Hartree): -400.691588
Free energy at 298.15 K (Hartree): -400.734968
Heat capacity at 298.15 K (cal/mol K): 31.944
Atomization energy at 0 K (kcal/mol): -1646.198325474
Atomization energy at 298.15 K (kcal/mol): -1655.01733696
Atomization enthalpy at 298.15 K (kcal/mol): -1663.907256963
Atomization free energy at 298.15 K (kcal/mol): -1537.918509979