Molecule SMILES: NC(=O)C12OC3CC1C23
Rotational constants A, B, C (GHz): 3.75635, 1.42271, 1.19271
Dipole moment mu (Debye): 2.5052
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1025.3745
Zero-point vibrational energy (Hartree): 0.124551
Internal energy at 0 K (Hartree): -437.852658
Internal energy at 298.15 K (Hartree): -437.845048
Enthalpy at 298.15 K (Hartree): -437.844104
Free energy at 298.15 K (Hartree): -437.884967
Heat capacity at 298.15 K (cal/mol K): 29.272
Atomization energy at 0 K (kcal/mol): -1604.600753864
Atomization energy at 298.15 K (kcal/mol): -1614.0460193321
Atomization enthalpy at 298.15 K (kcal/mol): -1622.935939335
Atomization free energy at 298.15 K (kcal/mol): -1495.112356035