Molecule SMILES: C1COCC(=O)N1
Rotational constants A, B, C (GHz): 4.82666, 2.60632, 1.79582
Dipole moment mu (Debye): 3.6296
Isotropic polarizability alpha (Bohr^3): 54.11
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 678.7849
Zero-point vibrational energy (Hartree): 0.115901
Internal energy at 0 K (Hartree): -361.745138
Internal energy at 298.15 K (Hartree): -361.738977
Enthalpy at 298.15 K (Hartree): -361.738033
Free energy at 298.15 K (Hartree): -361.775241
Heat capacity at 298.15 K (cal/mol K): 22.737
Atomization energy at 0 K (kcal/mol): -1344.82708808
Atomization energy at 298.15 K (kcal/mol): -1353.403253583
Atomization enthalpy at 298.15 K (kcal/mol): -1361.108436594
Atomization free energy at 298.15 K (kcal/mol): -1252.208642207