Molecule SMILES: OCC(=O)C(O)C#N
Rotational constants A, B, C (GHz): 3.13445, 1.47807, 1.09056
Dipole moment mu (Debye): 2.6
Isotropic polarizability alpha (Bohr^3): 55.09
HOMO energy (Hartree): -0.2972
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1019.7336
Zero-point vibrational energy (Hartree): 0.092652
Internal energy at 0 K (Hartree): -435.745727
Internal energy at 298.15 K (Hartree): -435.73712
Enthalpy at 298.15 K (Hartree): -435.736176
Free energy at 298.15 K (Hartree): -435.779897
Heat capacity at 298.15 K (cal/mol K): 29.096
Atomization energy at 0 K (kcal/mol): -1305.0154070841
Atomization energy at 298.15 K (kcal/mol): -1311.168132829
Atomization enthalpy at 298.15 K (kcal/mol): -1318.279692326
Atomization free energy at 298.15 K (kcal/mol): -1218.936860009