Molecule SMILES: CC(NC(C)=O)C1CN1
Rotational constants A, B, C (GHz): 2.44829, 1.15253, 0.8847
Dipole moment mu (Debye): 3.957
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1393.9439
Zero-point vibrational energy (Hartree): 0.181632
Internal energy at 0 K (Hartree): -420.421709
Internal energy at 298.15 K (Hartree): -420.41136
Enthalpy at 298.15 K (Hartree): -420.410415
Free energy at 298.15 K (Hartree): -420.457946
Heat capacity at 298.15 K (cal/mol K): 36.901
Atomization energy at 0 K (kcal/mol): -1948.7291995001
Atomization energy at 298.15 K (kcal/mol): -1960.898481537
Atomization enthalpy at 298.15 K (kcal/mol): -1972.752754056
Atomization free energy at 298.15 K (kcal/mol): -1808.226169346