Molecule SMILES: CC(O)C1CNC(=O)N1
Rotational constants A, B, C (GHz): 3.20452, 1.08314, 0.97108
Dipole moment mu (Debye): 3.22
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1271.2416
Zero-point vibrational energy (Hartree): 0.161068
Internal energy at 0 K (Hartree): -456.398866
Internal energy at 298.15 K (Hartree): -456.390057
Enthalpy at 298.15 K (Hartree): -456.389113
Free energy at 298.15 K (Hartree): -456.432432
Heat capacity at 298.15 K (cal/mol K): 33.399
Atomization energy at 0 K (kcal/mol): -1798.0617785641
Atomization energy at 298.15 K (kcal/mol): -1809.4196914641
Atomization enthalpy at 298.15 K (kcal/mol): -1820.0885994821
Atomization free energy at 298.15 K (kcal/mol): -1668.997609971