Molecule SMILES: CC(OC=O)C(N)C#N
Rotational constants A, B, C (GHz): 2.12193, 1.27741, 0.83828
Dipole moment mu (Debye): 6.4928
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1328.1578
Zero-point vibrational energy (Hartree): 0.13381
Internal energy at 0 K (Hartree): -455.16838
Internal energy at 298.15 K (Hartree): -455.158361
Enthalpy at 298.15 K (Hartree): -455.157417
Free energy at 298.15 K (Hartree): -455.204159
Heat capacity at 298.15 K (cal/mol K): 34.726
Atomization energy at 0 K (kcal/mol): -1653.7723591041
Atomization energy at 298.15 K (kcal/mol): -1662.593880626
Atomization enthalpy at 298.15 K (kcal/mol): -1672.076796634
Atomization free energy at 298.15 K (kcal/mol): -1539.4678297001