Molecule SMILES: CCC(C=O)C(=N)OC
Rotational constants A, B, C (GHz): 2.49108, 0.96194, 0.83954
Dipole moment mu (Debye): 3.8979
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1491.3158
Zero-point vibrational energy (Hartree): 0.167983
Internal energy at 0 K (Hartree): -440.300558
Internal energy at 298.15 K (Hartree): -440.28984
Enthalpy at 298.15 K (Hartree): -440.288896
Free energy at 298.15 K (Hartree): -440.338358
Heat capacity at 298.15 K (cal/mol K): 36.695
Atomization energy at 0 K (kcal/mol): -1884.9767951361
Atomization energy at 298.15 K (kcal/mol): -1896.0259736081
Atomization enthalpy at 298.15 K (kcal/mol): -1907.2878776311
Atomization free energy at 298.15 K (kcal/mol): -1752.1921256821