Molecule SMILES: OCC(CC=O)C#N
Rotational constants A, B, C (GHz): 3.39525, 1.16115, 0.91545
Dipole moment mu (Debye): 2.4263
Isotropic polarizability alpha (Bohr^3): 62.58
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1195.2835
Zero-point vibrational energy (Hartree): 0.116695
Internal energy at 0 K (Hartree): -399.813516
Internal energy at 298.15 K (Hartree): -399.804593
Enthalpy at 298.15 K (Hartree): -399.803649
Free energy at 298.15 K (Hartree): -399.848206
Heat capacity at 298.15 K (cal/mol K): 29.969
Atomization energy at 0 K (kcal/mol): -1483.8868475341
Atomization energy at 298.15 K (kcal/mol): -1491.6190134321
Atomization enthalpy at 298.15 K (kcal/mol): -1499.916564939
Atomization free energy at 298.15 K (kcal/mol): -1385.0196670391