Molecule SMILES: CC(C)(CO)C(O)C#N
Rotational constants A, B, C (GHz): 2.70489, 1.11089, 0.96734
Dipole moment mu (Debye): 3.8897
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1282.0559
Zero-point vibrational energy (Hartree): 0.167661
Internal energy at 0 K (Hartree): -440.291923
Internal energy at 298.15 K (Hartree): -440.281078
Enthalpy at 298.15 K (Hartree): -440.280134
Free energy at 298.15 K (Hartree): -440.327284
Heat capacity at 298.15 K (cal/mol K): 39.284
Atomization energy at 0 K (kcal/mol): -1879.5582549211
Atomization energy at 298.15 K (kcal/mol): -1890.52773975
Atomization enthalpy at 298.15 K (kcal/mol): -1901.789643773
Atomization free energy at 298.15 K (kcal/mol): -1745.243091016