Molecule SMILES: CC1C2NC2(CO)C1O
Rotational constants A, B, C (GHz): 3.11447, 1.18388, 1.01246
Dipole moment mu (Debye): 2.8062
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1237.9923
Zero-point vibrational energy (Hartree): 0.170778
Internal energy at 0 K (Hartree): -440.237025
Internal energy at 298.15 K (Hartree): -440.227805
Enthalpy at 298.15 K (Hartree): -440.226861
Free energy at 298.15 K (Hartree): -440.270788
Heat capacity at 298.15 K (cal/mol K): 34.942
Atomization energy at 0 K (kcal/mol): -1845.1092658391
Atomization energy at 298.15 K (kcal/mol): -1857.098452793
Atomization enthalpy at 298.15 K (kcal/mol): -1868.360356816
Atomization free energy at 298.15 K (kcal/mol): -1709.791342552