Molecule SMILES: CCC(O)C(O)CC#N
Rotational constants A, B, C (GHz): 3.88086, 0.76754, 0.67449
Dipole moment mu (Debye): 4.5136
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1659.3297
Zero-point vibrational energy (Hartree): 0.168206
Internal energy at 0 K (Hartree): -440.300405
Internal energy at 298.15 K (Hartree): -440.289643
Enthalpy at 298.15 K (Hartree): -440.288699
Free energy at 298.15 K (Hartree): -440.336703
Heat capacity at 298.15 K (cal/mol K): 38.242
Atomization energy at 0 K (kcal/mol): -1884.8807862591
Atomization energy at 298.15 K (kcal/mol): -1895.902354335
Atomization enthalpy at 298.15 K (kcal/mol): -1907.164258358
Atomization free energy at 298.15 K (kcal/mol): -1751.153598287