Molecule SMILES: CCC(N=COC)C#N
Rotational constants A, B, C (GHz): 2.15274, 0.91851, 0.67698
Dipole moment mu (Debye): 5.7727
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1673.3722
Zero-point vibrational energy (Hartree): 0.156618
Internal energy at 0 K (Hartree): -419.215821
Internal energy at 298.15 K (Hartree): -419.205134
Enthalpy at 298.15 K (Hartree): -419.20419
Free energy at 298.15 K (Hartree): -419.25317
Heat capacity at 298.15 K (cal/mol K): 35.99
Atomization energy at 0 K (kcal/mol): -1819.875246422
Atomization energy at 298.15 K (kcal/mol): -1830.055324929
Atomization enthalpy at 298.15 K (kcal/mol): -1840.724232947
Atomization free energy at 298.15 K (kcal/mol): -1693.440968048