Molecule SMILES: CC1NC1C(CO)C=O
Rotational constants A, B, C (GHz): 2.51012, 1.09642, 0.91721
Dipole moment mu (Debye): 4.8816
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1353.694
Zero-point vibrational energy (Hartree): 0.168739
Internal energy at 0 K (Hartree): -440.257095
Internal energy at 298.15 K (Hartree): -440.246975
Enthalpy at 298.15 K (Hartree): -440.246031
Free energy at 298.15 K (Hartree): -440.292584
Heat capacity at 298.15 K (cal/mol K): 36.139
Atomization energy at 0 K (kcal/mol): -1857.703371469
Atomization energy at 298.15 K (kcal/mol): -1869.1278003231
Atomization enthalpy at 298.15 K (kcal/mol): -1880.389704346
Atomization free energy at 298.15 K (kcal/mol): -1723.468528716