Molecule SMILES: CC(=O)C(C)(O)CC#N
Rotational constants A, B, C (GHz): 3.08907, 1.04738, 0.95542
Dipole moment mu (Debye): 3.7233
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1281.2329
Zero-point vibrational energy (Hartree): 0.143277
Internal energy at 0 K (Hartree): -439.122446
Internal energy at 298.15 K (Hartree): -439.11193
Enthalpy at 298.15 K (Hartree): -439.110986
Free energy at 298.15 K (Hartree): -439.158413
Heat capacity at 298.15 K (cal/mol K): 37.056
Atomization energy at 0 K (kcal/mol): -1773.5525320421
Atomization energy at 298.15 K (kcal/mol): -1782.951361844
Atomization enthalpy at 298.15 K (kcal/mol): -1793.027273857
Atomization free energy at 298.15 K (kcal/mol): -1652.9886003631