Molecule SMILES: CC(=O)C(O)CC#N
Rotational constants A, B, C (GHz): 4.28589, 1.1884, 0.98387
Dipole moment mu (Debye): 5.1427
Isotropic polarizability alpha (Bohr^3): 62.53
HOMO energy (Hartree): -0.2878
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1129.9368
Zero-point vibrational energy (Hartree): 0.116236
Internal energy at 0 K (Hartree): -399.831989
Internal energy at 298.15 K (Hartree): -399.823153
Enthalpy at 298.15 K (Hartree): -399.822208
Free energy at 298.15 K (Hartree): -399.866167
Heat capacity at 298.15 K (cal/mol K): 30.412
Atomization energy at 0 K (kcal/mol): -1495.4788212911
Atomization energy at 298.15 K (kcal/mol): -1503.265580472
Atomization enthalpy at 298.15 K (kcal/mol): -1511.56250447
Atomization free energy at 298.15 K (kcal/mol): -1396.290356188