Molecule SMILES: OC1CC23NC(C2O)C13
Rotational constants A, B, C (GHz): 2.87109, 1.50595, 1.33739
Dipole moment mu (Debye): 3.421
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1014.0251
Zero-point vibrational energy (Hartree): 0.14779
Internal energy at 0 K (Hartree): -438.926814
Internal energy at 298.15 K (Hartree): -438.919236
Enthalpy at 298.15 K (Hartree): -438.918291
Free energy at 298.15 K (Hartree): -438.958333
Heat capacity at 298.15 K (cal/mol K): 31.063
Atomization energy at 0 K (kcal/mol): -1650.791691354
Atomization energy at 298.15 K (kcal/mol): -1662.0341425981
Atomization enthalpy at 298.15 K (kcal/mol): -1672.109427102
Atomization free energy at 298.15 K (kcal/mol): -1527.436599643