Molecule SMILES: CC1NC1C(C)=O
Rotational constants A, B, C (GHz): 4.52408, 1.92778, 1.72269
Dipole moment mu (Debye): 3.8353
Isotropic polarizability alpha (Bohr^3): 62.24
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 803.2693
Zero-point vibrational energy (Hartree): 0.135276
Internal energy at 0 K (Hartree): -325.773014
Internal energy at 298.15 K (Hartree): -325.765199
Enthalpy at 298.15 K (Hartree): -325.764255
Free energy at 298.15 K (Hartree): -325.805121
Heat capacity at 298.15 K (cal/mol K): 27.773
Atomization energy at 0 K (kcal/mol): -1498.652761813
Atomization energy at 298.15 K (kcal/mol): -1507.968760427
Atomization enthalpy at 298.15 K (kcal/mol): -1516.859935448
Atomization free energy at 298.15 K (kcal/mol): -1394.176905876