Molecule SMILES: CCCC(=O)OC(C)=N
Rotational constants A, B, C (GHz): 4.60145, 0.69867, 0.66448
Dipole moment mu (Debye): 2.1434
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1780.9366
Zero-point vibrational energy (Hartree): 0.16772
Internal energy at 0 K (Hartree): -440.336682
Internal energy at 298.15 K (Hartree): -440.325977
Enthalpy at 298.15 K (Hartree): -440.325032
Free energy at 298.15 K (Hartree): -440.374296
Heat capacity at 298.15 K (cal/mol K): 36.701
Atomization energy at 0 K (kcal/mol): -1907.6449302521
Atomization energy at 298.15 K (kcal/mol): -1918.7022663411
Atomization enthalpy at 298.15 K (kcal/mol): -1929.9635428551
Atomization free energy at 298.15 K (kcal/mol): -1774.7435441241