Molecule SMILES: CC(=O)C1OCC2NC12
Rotational constants A, B, C (GHz): 3.08036, 1.37338, 1.12803
Dipole moment mu (Debye): 5.2718
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1117.9855
Zero-point vibrational energy (Hartree): 0.147026
Internal energy at 0 K (Hartree): -439.071658
Internal energy at 298.15 K (Hartree): -439.063158
Enthalpy at 298.15 K (Hartree): -439.062214
Free energy at 298.15 K (Hartree): -439.105702
Heat capacity at 298.15 K (cal/mol K): 31.023
Atomization energy at 0 K (kcal/mol): -1741.6826049501
Atomization energy at 298.15 K (kcal/mol): -1752.346492896
Atomization enthalpy at 298.15 K (kcal/mol): -1762.422404909
Atomization free energy at 298.15 K (kcal/mol): -1619.911973464