Molecule SMILES: CC1NC(=O)C2OCC12
Rotational constants A, B, C (GHz): 2.34853, 1.78702, 1.17024
Dipole moment mu (Debye): 5.2268
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1064.3143
Zero-point vibrational energy (Hartree): 0.149382
Internal energy at 0 K (Hartree): -439.107061
Internal energy at 298.15 K (Hartree): -439.099143
Enthalpy at 298.15 K (Hartree): -439.098199
Free energy at 298.15 K (Hartree): -439.13974
Heat capacity at 298.15 K (cal/mol K): 30.021
Atomization energy at 0 K (kcal/mol): -1763.898306077
Atomization energy at 298.15 K (kcal/mol): -1774.927404261
Atomization enthalpy at 298.15 K (kcal/mol): -1785.0033162741
Atomization free energy at 298.15 K (kcal/mol): -1641.271124806