Molecule SMILES: CCC(OC)(C=O)C#N
Rotational constants A, B, C (GHz): 1.69512, 1.41318, 1.32475
Dipole moment mu (Debye): 4.0021
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1171.8775
Zero-point vibrational energy (Hartree): 0.143382
Internal energy at 0 K (Hartree): -439.092025
Internal energy at 298.15 K (Hartree): -439.081497
Enthalpy at 298.15 K (Hartree): -439.080552
Free energy at 298.15 K (Hartree): -439.12788
Heat capacity at 298.15 K (cal/mol K): 36.057
Atomization energy at 0 K (kcal/mol): -1754.4630807531
Atomization energy at 298.15 K (kcal/mol): -1763.854380447
Atomization enthalpy at 298.15 K (kcal/mol): -1773.929664951
Atomization free energy at 298.15 K (kcal/mol): -1633.828868066