Molecule SMILES: CC(CO)(CCO)C#N
Rotational constants A, B, C (GHz): 2.51265, 0.95268, 0.84242
Dipole moment mu (Debye): 2.6484
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1447.5219
Zero-point vibrational energy (Hartree): 0.168596
Internal energy at 0 K (Hartree): -440.292171
Internal energy at 298.15 K (Hartree): -440.281352
Enthalpy at 298.15 K (Hartree): -440.280408
Free energy at 298.15 K (Hartree): -440.328167
Heat capacity at 298.15 K (cal/mol K): 38.361
Atomization energy at 0 K (kcal/mol): -1879.7138771531
Atomization energy at 298.15 K (kcal/mol): -1890.6996772161
Atomization enthalpy at 298.15 K (kcal/mol): -1901.961581239
Atomization free energy at 298.15 K (kcal/mol): -1745.797181463