Molecule SMILES: CCCC(=O)C(=N)OC
Rotational constants A, B, C (GHz): 4.49979, 0.73034, 0.63823
Dipole moment mu (Debye): 2.7486
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1790.4878
Zero-point vibrational energy (Hartree): 0.168052
Internal energy at 0 K (Hartree): -440.307555
Internal energy at 298.15 K (Hartree): -440.296933
Enthalpy at 298.15 K (Hartree): -440.295989
Free energy at 298.15 K (Hartree): -440.344557
Heat capacity at 298.15 K (cal/mol K): 36.694
Atomization energy at 0 K (kcal/mol): -1889.3674756091
Atomization energy at 298.15 K (kcal/mol): -1900.4768949451
Atomization enthalpy at 298.15 K (kcal/mol): -1911.7387989681
Atomization free energy at 298.15 K (kcal/mol): -1756.082053973