Molecule SMILES: CC(C)(O)C(CO)C#N
Rotational constants A, B, C (GHz): 2.11207, 1.32265, 0.98986
Dipole moment mu (Debye): 2.7039
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1271.1559
Zero-point vibrational energy (Hartree): 0.168002
Internal energy at 0 K (Hartree): -440.301584
Internal energy at 298.15 K (Hartree): -440.290979
Enthalpy at 298.15 K (Hartree): -440.290034
Free energy at 298.15 K (Hartree): -440.33677
Heat capacity at 298.15 K (cal/mol K): 38.957
Atomization energy at 0 K (kcal/mol): -1885.6206193701
Atomization energy at 298.15 K (kcal/mol): -1896.740706359
Atomization enthalpy at 298.15 K (kcal/mol): -1908.001982873
Atomization free energy at 298.15 K (kcal/mol): -1751.19564139