Molecule SMILES: CC1NC1C(O)C(C)=O
Rotational constants A, B, C (GHz): 2.72008, 1.09864, 0.90145
Dipole moment mu (Debye): 2.5343
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1354.4708
Zero-point vibrational energy (Hartree): 0.168507
Internal energy at 0 K (Hartree): -440.281811
Internal energy at 298.15 K (Hartree): -440.271702
Enthalpy at 298.15 K (Hartree): -440.270757
Free energy at 298.15 K (Hartree): -440.31746
Heat capacity at 298.15 K (cal/mol K): 36.471
Atomization energy at 0 K (kcal/mol): -1873.212883913
Atomization energy at 298.15 K (kcal/mol): -1884.644215366
Atomization enthalpy at 298.15 K (kcal/mol): -1895.90549188
Atomization free energy at 298.15 K (kcal/mol): -1739.0784426