Molecule SMILES: CC1OC11CN(C)C1=O
Rotational constants A, B, C (GHz): 3.21155, 1.14689, 0.96099
Dipole moment mu (Debye): 4.1927
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1277.5723
Zero-point vibrational energy (Hartree): 0.145916
Internal energy at 0 K (Hartree): -439.087206
Internal energy at 298.15 K (Hartree): -439.077919
Enthalpy at 298.15 K (Hartree): -439.076975
Free energy at 298.15 K (Hartree): -439.121513
Heat capacity at 298.15 K (cal/mol K): 32.894
Atomization energy at 0 K (kcal/mol): -1751.439114882
Atomization energy at 298.15 K (kcal/mol): -1761.6091532451
Atomization enthalpy at 298.15 K (kcal/mol): -1771.685065258
Atomization free energy at 298.15 K (kcal/mol): -1629.833518263