Molecule SMILES: CC(C)(O)CC(O)C#N
Rotational constants A, B, C (GHz): 3.01046, 0.93819, 0.86097
Dipole moment mu (Debye): 6.676
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1417.2077
Zero-point vibrational energy (Hartree): 0.167861
Internal energy at 0 K (Hartree): -440.302194
Internal energy at 298.15 K (Hartree): -440.291767
Enthalpy at 298.15 K (Hartree): -440.290822
Free energy at 298.15 K (Hartree): -440.337865
Heat capacity at 298.15 K (cal/mol K): 38.645
Atomization energy at 0 K (kcal/mol): -1886.0033998601
Atomization energy at 298.15 K (kcal/mol): -1897.235183451
Atomization enthalpy at 298.15 K (kcal/mol): -1908.496459965
Atomization free energy at 298.15 K (kcal/mol): -1751.8827637451