Molecule SMILES: C#CC(=NO)CC1CC1
Rotational constants A, B, C (GHz): 2.95574, 0.99486, 0.79407
Dipole moment mu (Debye): 0.3741
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1436.7426
Zero-point vibrational energy (Hartree): 0.145142
Internal energy at 0 K (Hartree): -401.859104
Internal energy at 298.15 K (Hartree): -401.849557
Enthalpy at 298.15 K (Hartree): -401.848613
Free energy at 298.15 K (Hartree): -401.894376
Heat capacity at 298.15 K (cal/mol K): 34.995
Atomization energy at 0 K (kcal/mol): -1744.978909727
Atomization energy at 298.15 K (kcal/mol): -1754.986423259
Atomization enthalpy at 298.15 K (kcal/mol): -1765.062335272
Atomization free energy at 298.15 K (kcal/mol): -1624.234882965