Molecule SMILES: CC(=O)C1(O)CC2NC12
Rotational constants A, B, C (GHz): 2.61845, 1.55059, 1.21196
Dipole moment mu (Debye): 2.8552
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1063.1919
Zero-point vibrational energy (Hartree): 0.146193
Internal energy at 0 K (Hartree): -439.055911
Internal energy at 298.15 K (Hartree): -439.04742
Enthalpy at 298.15 K (Hartree): -439.046476
Free energy at 298.15 K (Hartree): -439.088951
Heat capacity at 298.15 K (cal/mol K): 32.723
Atomization energy at 0 K (kcal/mol): -1731.8012207271
Atomization energy at 298.15 K (kcal/mol): -1742.470756254
Atomization enthalpy at 298.15 K (kcal/mol): -1752.546668267
Atomization free energy at 298.15 K (kcal/mol): -1609.400570205