Molecule SMILES: NC(=O)C1N2CC1(O)C2
Rotational constants A, B, C (GHz): 2.75017, 1.53621, 1.16692
Dipole moment mu (Debye): 5.2296
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1054.1723
Zero-point vibrational energy (Hartree): 0.136136
Internal energy at 0 K (Hartree): -455.092729
Internal energy at 298.15 K (Hartree): -455.084419
Enthalpy at 298.15 K (Hartree): -455.083475
Free energy at 298.15 K (Hartree): -455.125923
Heat capacity at 298.15 K (cal/mol K): 31.804
Atomization energy at 0 K (kcal/mol): -1606.300675745
Atomization energy at 298.15 K (kcal/mol): -1616.1946101481
Atomization enthalpy at 298.15 K (kcal/mol): -1625.677526156
Atomization free energy at 298.15 K (kcal/mol): -1490.374035576