Molecule SMILES: CCCC(O)C(=N)OC
Rotational constants A, B, C (GHz): 2.74965, 0.82971, 0.68368
Dipole moment mu (Debye): 3.7947
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1731.2978
Zero-point vibrational energy (Hartree): 0.192046
Internal energy at 0 K (Hartree): -441.496778
Internal energy at 298.15 K (Hartree): -441.485871
Enthalpy at 298.15 K (Hartree): -441.484926
Free energy at 298.15 K (Hartree): -441.53352
Heat capacity at 298.15 K (cal/mol K): 38.791
Atomization energy at 0 K (kcal/mol): -2007.7639912021
Atomization energy at 298.15 K (kcal/mol): -2020.471675961
Atomization enthalpy at 298.15 K (kcal/mol): -2032.918944485
Atomization free energy at 298.15 K (kcal/mol): -1860.944455454