Molecule SMILES: CCC(COC=N)C#N
Rotational constants A, B, C (GHz): 3.27982, 0.86212, 0.71972
Dipole moment mu (Debye): 4.476
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1581.5828
Zero-point vibrational energy (Hartree): 0.157843
Internal energy at 0 K (Hartree): -419.222002
Internal energy at 298.15 K (Hartree): -419.211754
Enthalpy at 298.15 K (Hartree): -419.21081
Free energy at 298.15 K (Hartree): -419.258497
Heat capacity at 298.15 K (cal/mol K): 35.208
Atomization energy at 0 K (kcal/mol): -1823.753879551
Atomization energy at 298.15 K (kcal/mol): -1834.209434509
Atomization enthalpy at 298.15 K (kcal/mol): -1844.878342527
Atomization free energy at 298.15 K (kcal/mol): -1696.783708491