Molecule SMILES: CC(O)COCC#N
Rotational constants A, B, C (GHz): 4.39204, 0.90385, 0.89224
Dipole moment mu (Debye): 3.8645
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1331.993
Zero-point vibrational energy (Hartree): 0.140057
Internal energy at 0 K (Hartree): -400.996221
Internal energy at 298.15 K (Hartree): -400.986958
Enthalpy at 298.15 K (Hartree): -400.986014
Free energy at 298.15 K (Hartree): -401.031049
Heat capacity at 298.15 K (cal/mol K): 31.936
Atomization energy at 0 K (kcal/mol): -1598.1932594651
Atomization energy at 298.15 K (kcal/mol): -1607.489177791
Atomization enthalpy at 298.15 K (kcal/mol): -1616.972721308
Atomization free energy at 298.15 K (kcal/mol): -1486.04171344