Molecule SMILES: CCC(=O)OC(=N)C#N
Rotational constants A, B, C (GHz): 4.0782, 0.83928, 0.7685
Dipole moment mu (Debye): 2.6445
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2984
LUMO energy (Hartree): -0.0759
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1478.9446
Zero-point vibrational energy (Hartree): 0.109814
Internal energy at 0 K (Hartree): -453.985211
Internal energy at 298.15 K (Hartree): -453.975623
Enthalpy at 298.15 K (Hartree): -453.974678
Free energy at 298.15 K (Hartree): -454.021595
Heat capacity at 298.15 K (cal/mol K): 32.156
Atomization energy at 0 K (kcal/mol): -1539.1747829971
Atomization energy at 298.15 K (kcal/mol): -1546.48965541
Atomization enthalpy at 298.15 K (kcal/mol): -1554.785951899
Atomization free energy at 298.15 K (kcal/mol): -1438.62085831