Molecule SMILES: NC(=O)C12NC1CC2O
Rotational constants A, B, C (GHz): 2.69121, 1.43231, 1.13138
Dipole moment mu (Debye): 1.8216
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1094.7197
Zero-point vibrational energy (Hartree): 0.136706
Internal energy at 0 K (Hartree): -455.134974
Internal energy at 298.15 K (Hartree): -455.126488
Enthalpy at 298.15 K (Hartree): -455.125544
Free energy at 298.15 K (Hartree): -455.168438
Heat capacity at 298.15 K (cal/mol K): 32.105
Atomization energy at 0 K (kcal/mol): -1632.80979345
Atomization energy at 298.15 K (kcal/mol): -1642.593286269
Atomization enthalpy at 298.15 K (kcal/mol): -1652.076202277
Atomization free energy at 298.15 K (kcal/mol): -1517.052580711