Molecule SMILES: CC1CCOCC(=O)N1
Rotational constants A, B, C (GHz): 2.13614, 1.61452, 1.10979
Dipole moment mu (Debye): 4.3517
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1153.5869
Zero-point vibrational energy (Hartree): 0.1727
Internal energy at 0 K (Hartree): -440.31802
Internal energy at 298.15 K (Hartree): -440.309396
Enthalpy at 298.15 K (Hartree): -440.308452
Free energy at 298.15 K (Hartree): -440.351322
Heat capacity at 298.15 K (cal/mol K): 32.992
Atomization energy at 0 K (kcal/mol): -1895.9343572941
Atomization energy at 298.15 K (kcal/mol): -1908.297539612
Atomization enthalpy at 298.15 K (kcal/mol): -1919.559443635
Atomization free energy at 298.15 K (kcal/mol): -1760.327152358