Molecule SMILES: CC(C)(O)C(C=O)C#N
Rotational constants A, B, C (GHz): 1.76092, 1.64357, 1.05033
Dipole moment mu (Debye): 2.9883
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1188.7606
Zero-point vibrational energy (Hartree): 0.143474
Internal energy at 0 K (Hartree): -439.110675
Internal energy at 298.15 K (Hartree): -439.100374
Enthalpy at 298.15 K (Hartree): -439.09943
Free energy at 298.15 K (Hartree): -439.146134
Heat capacity at 298.15 K (cal/mol K): 36.789
Atomization energy at 0 K (kcal/mol): -1766.1661236031
Atomization energy at 298.15 K (kcal/mol): -1775.69986784
Atomization enthalpy at 298.15 K (kcal/mol): -1785.775779853
Atomization free energy at 298.15 K (kcal/mol): -1645.283417352