Molecule SMILES: CC(CC(=O)CO)C#N
Rotational constants A, B, C (GHz): 4.12145, 0.72736, 0.67338
Dipole moment mu (Debye): 1.9485
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1640.7082
Zero-point vibrational energy (Hartree): 0.144873
Internal energy at 0 K (Hartree): -439.11984
Internal energy at 298.15 K (Hartree): -439.109684
Enthalpy at 298.15 K (Hartree): -439.10874
Free energy at 298.15 K (Hartree): -439.156135
Heat capacity at 298.15 K (cal/mol K): 35.263
Atomization energy at 0 K (kcal/mol): -1771.9172435881
Atomization energy at 298.15 K (kcal/mol): -1781.54197663
Atomization enthalpy at 298.15 K (kcal/mol): -1791.6178886431
Atomization free energy at 298.15 K (kcal/mol): -1651.559134861