Molecule SMILES: CN1CC(=O)OCC1=O
Rotational constants A, B, C (GHz): 2.91723, 1.41361, 0.992
Dipole moment mu (Debye): 2.7121
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1137.1804
Zero-point vibrational energy (Hartree): 0.124695
Internal energy at 0 K (Hartree): -475.086729
Internal energy at 298.15 K (Hartree): -475.078298
Enthalpy at 298.15 K (Hartree): -475.077354
Free energy at 298.15 K (Hartree): -475.120392
Heat capacity at 298.15 K (cal/mol K): 29.825
Atomization energy at 0 K (kcal/mol): -1614.80656024
Atomization energy at 298.15 K (kcal/mol): -1623.73601331
Atomization enthalpy at 298.15 K (kcal/mol): -1632.625933313
Atomization free energy at 298.15 K (kcal/mol): -1505.911785925