Molecule SMILES: CC(=NO)CC#C
Rotational constants A, B, C (GHz): 6.12319, 1.43744, 1.3165
Dipole moment mu (Debye): 0.4796
Isotropic polarizability alpha (Bohr^3): 62.57
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 906.4382
Zero-point vibrational energy (Hartree): 0.110179
Internal energy at 0 K (Hartree): -324.50612
Internal energy at 298.15 K (Hartree): -324.49791
Enthalpy at 298.15 K (Hartree): -324.496966
Free energy at 298.15 K (Hartree): -324.539
Heat capacity at 298.15 K (cal/mol K): 28.728
Atomization energy at 0 K (kcal/mol): -1331.5169946811
Atomization energy at 298.15 K (kcal/mol): -1338.808021752
Atomization enthalpy at 298.15 K (kcal/mol): -1346.513204763
Atomization free energy at 298.15 K (kcal/mol): -1240.8971649731