Molecule SMILES: CC(=NO)CC#N
Rotational constants A, B, C (GHz): 6.17177, 1.44882, 1.32144
Dipole moment mu (Debye): 3.5818
Isotropic polarizability alpha (Bohr^3): 57.7
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 880.8138
Zero-point vibrational energy (Hartree): 0.099907
Internal energy at 0 K (Hartree): -340.613712
Internal energy at 298.15 K (Hartree): -340.605857
Enthalpy at 298.15 K (Hartree): -340.604913
Free energy at 298.15 K (Hartree): -340.646583
Heat capacity at 298.15 K (cal/mol K): 26.606
Atomization energy at 0 K (kcal/mol): -1250.4277716651
Atomization energy at 298.15 K (kcal/mol): -1257.052384178
Atomization enthalpy at 298.15 K (kcal/mol): -1264.164571184
Atomization free energy at 298.15 K (kcal/mol): -1166.1796683431