Molecule SMILES: CC(CO)OCCC#N
Rotational constants A, B, C (GHz): 4.20057, 0.62164, 0.57689
Dipole moment mu (Debye): 2.5023
Isotropic polarizability alpha (Bohr^3): 77.0
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1893.1252
Zero-point vibrational energy (Hartree): 0.168743
Internal energy at 0 K (Hartree): -440.291845
Internal energy at 298.15 K (Hartree): -440.281195
Enthalpy at 298.15 K (Hartree): -440.280251
Free energy at 298.15 K (Hartree): -440.329166
Heat capacity at 298.15 K (cal/mol K): 36.795
Atomization energy at 0 K (kcal/mol): -1879.5093092191
Atomization energy at 298.15 K (kcal/mol): -1890.6011583031
Atomization enthalpy at 298.15 K (kcal/mol): -1901.863062326
Atomization free energy at 298.15 K (kcal/mol): -1746.424062954