Molecule SMILES: CC(C=O)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.63419, 1.35629, 1.02773
Dipole moment mu (Debye): 1.8855
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1145.116
Zero-point vibrational energy (Hartree): 0.121232
Internal energy at 0 K (Hartree): -437.877855
Internal energy at 298.15 K (Hartree): -437.868599
Enthalpy at 298.15 K (Hartree): -437.867654
Free energy at 298.15 K (Hartree): -437.912557
Heat capacity at 298.15 K (cal/mol K): 32.434
Atomization energy at 0 K (kcal/mol): -1620.4120981371
Atomization energy at 298.15 K (kcal/mol): -1628.8244837911
Atomization enthalpy at 298.15 K (kcal/mol): -1637.713776285
Atomization free energy at 298.15 K (kcal/mol): -1512.425329345