Molecule SMILES: CC(O)C(O)C(N)C#N
Rotational constants A, B, C (GHz): 2.76319, 1.09047, 0.82091
Dipole moment mu (Debye): 2.8009
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1373.9555
Zero-point vibrational energy (Hartree): 0.157862
Internal energy at 0 K (Hartree): -456.345337
Internal energy at 298.15 K (Hartree): -456.335061
Enthalpy at 298.15 K (Hartree): -456.334117
Free energy at 298.15 K (Hartree): -456.380564
Heat capacity at 298.15 K (cal/mol K): 37.43
Atomization energy at 0 K (kcal/mol): -1764.471849303
Atomization energy at 298.15 K (kcal/mol): -1774.9092065
Atomization enthalpy at 298.15 K (kcal/mol): -1785.578114518
Atomization free energy at 298.15 K (kcal/mol): -1636.449973159