Molecule SMILES: CC1NC(C)C(=O)C1=O
Rotational constants A, B, C (GHz): 2.38547, 1.52784, 0.9899
Dipole moment mu (Debye): 4.4923
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0913
HOMO-LUMO gap (Hartree): 0.1404
Electronic spatial extent r2 (Bohr^2): 1197.6147
Zero-point vibrational energy (Hartree): 0.146032
Internal energy at 0 K (Hartree): -439.115524
Internal energy at 298.15 K (Hartree): -439.106365
Enthalpy at 298.15 K (Hartree): -439.105421
Free energy at 298.15 K (Hartree): -439.149568
Heat capacity at 298.15 K (cal/mol K): 33.408
Atomization energy at 0 K (kcal/mol): -1769.208914744
Atomization energy at 298.15 K (kcal/mol): -1779.459274259
Atomization enthalpy at 298.15 K (kcal/mol): -1789.535186272
Atomization free energy at 298.15 K (kcal/mol): -1647.438283258