Molecule SMILES: CC#CC1NCC1=NO
Rotational constants A, B, C (GHz): 2.78069, 0.89124, 0.71203
Dipole moment mu (Debye): 0.8034
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1586.3564
Zero-point vibrational energy (Hartree): 0.133867
Internal energy at 0 K (Hartree): -417.9062
Internal energy at 298.15 K (Hartree): -417.896432
Enthalpy at 298.15 K (Hartree): -417.895488
Free energy at 298.15 K (Hartree): -417.942572
Heat capacity at 298.15 K (cal/mol K): 33.909
Atomization energy at 0 K (kcal/mol): -1625.9279022471
Atomization energy at 298.15 K (kcal/mol): -1634.9075560371
Atomization enthalpy at 298.15 K (kcal/mol): -1644.390472045
Atomization free energy at 298.15 K (kcal/mol): -1512.251509352