Molecule SMILES: CC(O)CC(C)(O)C#N
Rotational constants A, B, C (GHz): 2.70803, 0.95115, 0.93379
Dipole moment mu (Debye): 6.258
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2824
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1395.6358
Zero-point vibrational energy (Hartree): 0.167892
Internal energy at 0 K (Hartree): -440.302489
Internal energy at 298.15 K (Hartree): -440.291991
Enthalpy at 298.15 K (Hartree): -440.291047
Free energy at 298.15 K (Hartree): -440.337976
Heat capacity at 298.15 K (cal/mol K): 38.746
Atomization energy at 0 K (kcal/mol): -1886.1885150151
Atomization energy at 298.15 K (kcal/mol): -1897.3757454671
Atomization enthalpy at 298.15 K (kcal/mol): -1908.63764949
Atomization free energy at 298.15 K (kcal/mol): -1751.9524172441