Molecule SMILES: CC(CO)N=C1CCO1
Rotational constants A, B, C (GHz): 3.66525, 0.86848, 0.78907
Dipole moment mu (Debye): 4.1337
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1511.4395
Zero-point vibrational energy (Hartree): 0.170249
Internal energy at 0 K (Hartree): -440.280152
Internal energy at 298.15 K (Hartree): -440.270583
Enthalpy at 298.15 K (Hartree): -440.269639
Free energy at 298.15 K (Hartree): -440.315724
Heat capacity at 298.15 K (cal/mol K): 34.434
Atomization energy at 0 K (kcal/mol): -1872.171846482
Atomization energy at 298.15 K (kcal/mol): -1883.942032795
Atomization enthalpy at 298.15 K (kcal/mol): -1895.203936818
Atomization free energy at 298.15 K (kcal/mol): -1737.989086976