Molecule SMILES: CC(=O)C(CO)C#N
Rotational constants A, B, C (GHz): 2.65509, 1.69087, 1.09139
Dipole moment mu (Debye): 1.6031
Isotropic polarizability alpha (Bohr^3): 61.86
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1041.8644
Zero-point vibrational energy (Hartree): 0.116114
Internal energy at 0 K (Hartree): -399.825893
Internal energy at 298.15 K (Hartree): -399.816797
Enthalpy at 298.15 K (Hartree): -399.815853
Free energy at 298.15 K (Hartree): -399.860683
Heat capacity at 298.15 K (cal/mol K): 30.85
Atomization energy at 0 K (kcal/mol): -1491.6535264271
Atomization energy at 298.15 K (kcal/mol): -1499.277133268
Atomization enthalpy at 298.15 K (kcal/mol): -1507.574684775
Atomization free energy at 298.15 K (kcal/mol): -1392.849096832