Molecule SMILES: CC(=O)CN=C(C)OC
Rotational constants A, B, C (GHz): 2.66555, 0.98953, 0.8218
Dipole moment mu (Debye): 1.9518
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1468.1598
Zero-point vibrational energy (Hartree): 0.167313
Internal energy at 0 K (Hartree): -440.310888
Internal energy at 298.15 K (Hartree): -440.300031
Enthalpy at 298.15 K (Hartree): -440.299087
Free energy at 298.15 K (Hartree): -440.348007
Heat capacity at 298.15 K (cal/mol K): 37.281
Atomization energy at 0 K (kcal/mol): -1891.458963106
Atomization energy at 298.15 K (kcal/mol): -1902.4209178271
Atomization enthalpy at 298.15 K (kcal/mol): -1913.68282185
Atomization free energy at 298.15 K (kcal/mol): -1758.246960023