Molecule SMILES: CC1NC(C)C1=O
Rotational constants A, B, C (GHz): 3.82638, 2.35032, 1.71598
Dipole moment mu (Debye): 2.5618
Isotropic polarizability alpha (Bohr^3): 61.64
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 778.6803
Zero-point vibrational energy (Hartree): 0.135525
Internal energy at 0 K (Hartree): -325.779568
Internal energy at 298.15 K (Hartree): -325.771919
Enthalpy at 298.15 K (Hartree): -325.770975
Free energy at 298.15 K (Hartree): -325.811299
Heat capacity at 298.15 K (cal/mol K): 27.383
Atomization energy at 0 K (kcal/mol): -1502.765455799
Atomization energy at 298.15 K (kcal/mol): -1512.1856209071
Atomization enthalpy at 298.15 K (kcal/mol): -1521.076795928
Atomization free energy at 298.15 K (kcal/mol): -1398.053656478