Molecule SMILES: C(COCC#N)O
Rotational constants A, B, C (GHz): 7.22258, 1.14613, 1.03647
Dipole moment mu (Debye): 3.8926
Isotropic polarizability alpha (Bohr^3): 55.33
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1065.4642
Zero-point vibrational energy (Hartree): 0.112302
Internal energy at 0 K (Hartree): -361.702346
Internal energy at 298.15 K (Hartree): -361.694481
Enthalpy at 298.15 K (Hartree): -361.693536
Free energy at 298.15 K (Hartree): -361.735305
Heat capacity at 298.15 K (cal/mol K): 26.286
Atomization energy at 0 K (kcal/mol): -1317.974722952
Atomization energy at 298.15 K (kcal/mol): -1325.481613119
Atomization enthalpy at 298.15 K (kcal/mol): -1333.186168621
Atomization free energy at 298.15 K (kcal/mol): -1227.148442783