Molecule SMILES: CC(=N)OCC(C)=O
Rotational constants A, B, C (GHz): 4.95573, 1.02471, 0.86318
Dipole moment mu (Debye): 2.7416
Isotropic polarizability alpha (Bohr^3): 67
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1316.3913
Zero-point vibrational energy (Hartree): 0.138559
Internal energy at 0 K (Hartree): -401.024153
Internal energy at 298.15 K (Hartree): -401.014576
Enthalpy at 298.15 K (Hartree): -401.013632
Free energy at 298.15 K (Hartree): -401.060167
Heat capacity at 298.15 K (cal/mol K): 32.151
Atomization energy at 0 K (kcal/mol): -1615.720840853
Atomization energy at 298.15 K (kcal/mol): -1624.819721353
Atomization enthalpy at 298.15 K (kcal/mol): -1634.30326487
Atomization free energy at 298.15 K (kcal/mol): -1504.313520502