Molecule SMILES: CCC(COC=O)C#N
Rotational constants A, B, C (GHz): 3.35988, 0.8411, 0.70742
Dipole moment mu (Debye): 5.9074
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2873
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1576.1374
Zero-point vibrational energy (Hartree): 0.145583
Internal energy at 0 K (Hartree): -439.124837
Internal energy at 298.15 K (Hartree): -439.114763
Enthalpy at 298.15 K (Hartree): -439.113819
Free energy at 298.15 K (Hartree): -439.161177
Heat capacity at 298.15 K (cal/mol K): 34.207
Atomization energy at 0 K (kcal/mol): -1775.0529060611
Atomization energy at 298.15 K (kcal/mol): -1784.729094841
Atomization enthalpy at 298.15 K (kcal/mol): -1794.805006854
Atomization free energy at 298.15 K (kcal/mol): -1654.723035239