Molecule SMILES: NC(=O)C1CC2OCC12
Rotational constants A, B, C (GHz): 3.29412, 1.22698, 1.17221
Dipole moment mu (Debye): 4.9348
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1115.1515
Zero-point vibrational energy (Hartree): 0.148171
Internal energy at 0 K (Hartree): -439.079988
Internal energy at 298.15 K (Hartree): -439.071484
Enthalpy at 298.15 K (Hartree): -439.07054
Free energy at 298.15 K (Hartree): -439.114158
Heat capacity at 298.15 K (cal/mol K): 31.224
Atomization energy at 0 K (kcal/mol): -1746.9097549201
Atomization energy at 298.15 K (kcal/mol): -1757.57113283
Atomization enthalpy at 298.15 K (kcal/mol): -1767.647044843
Atomization free energy at 298.15 K (kcal/mol): -1625.218189568