Molecule SMILES: CC12OC1C(=O)NC=C2
Rotational constants A, B, C (GHz): 2.939, 1.58194, 1.17194
Dipole moment mu (Debye): 3.6219
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1041.1177
Zero-point vibrational energy (Hartree): 0.125
Internal energy at 0 K (Hartree): -437.91951
Internal energy at 298.15 K (Hartree): -437.911865
Enthalpy at 298.15 K (Hartree): -437.910921
Free energy at 298.15 K (Hartree): -437.951422
Heat capacity at 298.15 K (cal/mol K): 29.672
Atomization energy at 0 K (kcal/mol): -1646.5509855321
Atomization energy at 298.15 K (kcal/mol): -1655.974288185
Atomization enthalpy at 298.15 K (kcal/mol): -1664.864208188
Atomization free energy at 298.15 K (kcal/mol): -1536.8134666301