Molecule SMILES: CC1C(O)C2(O)CN1C2
Rotational constants A, B, C (GHz): 2.48955, 1.7606, 1.28739
Dipole moment mu (Debye): 2.5769
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1036.7875
Zero-point vibrational energy (Hartree): 0.171624
Internal energy at 0 K (Hartree): -440.247489
Internal energy at 298.15 K (Hartree): -440.239069
Enthalpy at 298.15 K (Hartree): -440.238124
Free energy at 298.15 K (Hartree): -440.279748
Heat capacity at 298.15 K (cal/mol K): 33.8
Atomization energy at 0 K (kcal/mol): -1851.675520015
Atomization energy at 298.15 K (kcal/mol): -1864.166714169
Atomization enthalpy at 298.15 K (kcal/mol): -1875.4279906831
Atomization free energy at 298.15 K (kcal/mol): -1715.413823192