Molecule SMILES: CC(=O)CC(CO)C#N
Rotational constants A, B, C (GHz): 2.81909, 0.90322, 0.78655
Dipole moment mu (Debye): 4.8995
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1493.5738
Zero-point vibrational energy (Hartree): 0.144554
Internal energy at 0 K (Hartree): -439.117789
Internal energy at 298.15 K (Hartree): -439.107362
Enthalpy at 298.15 K (Hartree): -439.106417
Free energy at 298.15 K (Hartree): -439.154704
Heat capacity at 298.15 K (cal/mol K): 35.634
Atomization energy at 0 K (kcal/mol): -1770.6302226291
Atomization energy at 298.15 K (kcal/mol): -1780.0849007321
Atomization enthalpy at 298.15 K (kcal/mol): -1790.160185236
Atomization free energy at 298.15 K (kcal/mol): -1650.661169482