Molecule SMILES: CCC1NC(=O)OC1C
Rotational constants A, B, C (GHz): 2.05861, 1.49031, 0.97406
Dipole moment mu (Debye): 5.1065
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1264.962
Zero-point vibrational energy (Hartree): 0.171628
Internal energy at 0 K (Hartree): -440.352125
Internal energy at 298.15 K (Hartree): -440.343038
Enthalpy at 298.15 K (Hartree): -440.342094
Free energy at 298.15 K (Hartree): -440.386052
Heat capacity at 298.15 K (cal/mol K): 33.967
Atomization energy at 0 K (kcal/mol): -1917.335551739
Atomization energy at 298.15 K (kcal/mol): -1929.40819739
Atomization enthalpy at 298.15 K (kcal/mol): -1940.670101413
Atomization free energy at 298.15 K (kcal/mol): -1782.120539928