Molecule SMILES: CCC1(CNC1=O)OC
Rotational constants A, B, C (GHz): 2.10438, 1.46542, 1.17469
Dipole moment mu (Debye): 2.5627
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1176.0637
Zero-point vibrational energy (Hartree): 0.169295
Internal energy at 0 K (Hartree): -440.29812
Internal energy at 298.15 K (Hartree): -440.288122
Enthalpy at 298.15 K (Hartree): -440.287178
Free energy at 298.15 K (Hartree): -440.332993
Heat capacity at 298.15 K (cal/mol K): 35.809
Atomization energy at 0 K (kcal/mol): -1883.446928194
Atomization energy at 298.15 K (kcal/mol): -1894.947913146
Atomization enthalpy at 298.15 K (kcal/mol): -1906.209817169
Atomization free energy at 298.15 K (kcal/mol): -1748.825539897