Molecule SMILES: OC1CC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.77957, 1.88903, 1.43009
Dipole moment mu (Debye): 2.8987
Isotropic polarizability alpha (Bohr^3): 60.55
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 846.1165
Zero-point vibrational energy (Hartree): 0.120112
Internal energy at 0 K (Hartree): -399.796457
Internal energy at 298.15 K (Hartree): -399.789654
Enthalpy at 298.15 K (Hartree): -399.78871
Free energy at 298.15 K (Hartree): -399.827558
Heat capacity at 298.15 K (cal/mol K): 26.228
Atomization energy at 0 K (kcal/mol): -1473.182171503
Atomization energy at 298.15 K (kcal/mol): -1482.244656481
Atomization enthalpy at 298.15 K (kcal/mol): -1490.542207988
Atomization free energy at 298.15 K (kcal/mol): -1372.062861207