Molecule SMILES: CC(C)N=COCC#N
Rotational constants A, B, C (GHz): 3.66526, 0.67098, 0.60003
Dipole moment mu (Debye): 3.1849
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1863.6737
Zero-point vibrational energy (Hartree): 0.156353
Internal energy at 0 K (Hartree): -419.214751
Internal energy at 298.15 K (Hartree): -419.204337
Enthalpy at 298.15 K (Hartree): -419.203393
Free energy at 298.15 K (Hartree): -419.251916
Heat capacity at 298.15 K (cal/mol K): 35.948
Atomization energy at 0 K (kcal/mol): -1819.203811792
Atomization energy at 298.15 K (kcal/mol): -1829.5552002561
Atomization enthalpy at 298.15 K (kcal/mol): -1840.224108274
Atomization free energy at 298.15 K (kcal/mol): -1692.654071762