Molecule SMILES: CC1=CCOCC(=O)N1
Rotational constants A, B, C (GHz): 2.14331, 1.68406, 0.98305
Dipole moment mu (Debye): 3.5913
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1188.423
Zero-point vibrational energy (Hartree): 0.148652
Internal energy at 0 K (Hartree): -439.12165
Internal energy at 298.15 K (Hartree): -439.1132
Enthalpy at 298.15 K (Hartree): -439.112256
Free energy at 298.15 K (Hartree): -439.154981
Heat capacity at 298.15 K (cal/mol K): 31.628
Atomization energy at 0 K (kcal/mol): -1773.0530348781
Atomization energy at 298.15 K (kcal/mol): -1783.7482982741
Atomization enthalpy at 298.15 K (kcal/mol): -1793.824210287
Atomization free energy at 298.15 K (kcal/mol): -1650.8349894751