Molecule SMILES: CCC(CO)(C=O)C#N
Rotational constants A, B, C (GHz): 1.86924, 1.44456, 1.1128
Dipole moment mu (Debye): 2.1648
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1193.9884
Zero-point vibrational energy (Hartree): 0.144573
Internal energy at 0 K (Hartree): -439.103559
Internal energy at 298.15 K (Hartree): -439.093175
Enthalpy at 298.15 K (Hartree): -439.092231
Free energy at 298.15 K (Hartree): -439.139433
Heat capacity at 298.15 K (cal/mol K): 36.013
Atomization energy at 0 K (kcal/mol): -1761.7007695591
Atomization energy at 298.15 K (kcal/mol): -1771.182430549
Atomization enthalpy at 298.15 K (kcal/mol): -1781.2583425621
Atomization free energy at 298.15 K (kcal/mol): -1641.078479543