Molecule SMILES: CC(=O)Cc1cocn1
Rotational constants A, B, C (GHz): 4.93923, 0.94395, 0.80132
Dipole moment mu (Debye): 1.6307
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1370.9369
Zero-point vibrational energy (Hartree): 0.123481
Internal energy at 0 K (Hartree): -437.93932
Internal energy at 298.15 K (Hartree): -437.930815
Enthalpy at 298.15 K (Hartree): -437.929871
Free energy at 298.15 K (Hartree): -437.974255
Heat capacity at 298.15 K (cal/mol K): 29.748
Atomization energy at 0 K (kcal/mol): -1658.9819388221
Atomization energy at 298.15 K (kcal/mol): -1667.8655837351
Atomization enthalpy at 298.15 K (kcal/mol): -1676.755503738
Atomization free energy at 298.15 K (kcal/mol): -1551.1413796271