Molecule SMILES: CC12NC(=O)C1C2O
Rotational constants A, B, C (GHz): 3.04839, 2.06624, 1.54555
Dipole moment mu (Debye): 3.5981
Isotropic polarizability alpha (Bohr^3): 61.97
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 846.2003
Zero-point vibrational energy (Hartree): 0.118153
Internal energy at 0 K (Hartree): -399.791422
Internal energy at 298.15 K (Hartree): -399.783908
Enthalpy at 298.15 K (Hartree): -399.782963
Free energy at 298.15 K (Hartree): -399.822863
Heat capacity at 298.15 K (cal/mol K): 28.362
Atomization energy at 0 K (kcal/mol): -1470.022663688
Atomization energy at 298.15 K (kcal/mol): -1478.638989767
Atomization enthalpy at 298.15 K (kcal/mol): -1486.935913765
Atomization free energy at 298.15 K (kcal/mol): -1369.116706452