Molecule SMILES: CC(O)C(CCO)C#N
Rotational constants A, B, C (GHz): 2.18198, 0.99964, 0.71698
Dipole moment mu (Debye): 3.6163
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1561.8499
Zero-point vibrational energy (Hartree): 0.16836
Internal energy at 0 K (Hartree): -440.293013
Internal energy at 298.15 K (Hartree): -440.282066
Enthalpy at 298.15 K (Hartree): -440.281122
Free energy at 298.15 K (Hartree): -440.329601
Heat capacity at 298.15 K (cal/mol K): 38.289
Atomization energy at 0 K (kcal/mol): -1880.242239731
Atomization energy at 298.15 K (kcal/mol): -1891.147718642
Atomization enthalpy at 298.15 K (kcal/mol): -1902.409622665
Atomization free energy at 298.15 K (kcal/mol): -1746.6970293691