Molecule SMILES: CN1CCOC(=O)C1
Rotational constants A, B, C (GHz): 3.5237, 1.79414, 1.24838
Dipole moment mu (Debye): 4.5042
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 959.0679
Zero-point vibrational energy (Hartree): 0.143254
Internal energy at 0 K (Hartree): -401.024843
Internal energy at 298.15 K (Hartree): -401.017342
Enthalpy at 298.15 K (Hartree): -401.016398
Free energy at 298.15 K (Hartree): -401.056702
Heat capacity at 298.15 K (cal/mol K): 27.784
Atomization energy at 0 K (kcal/mol): -1616.153822063
Atomization energy at 298.15 K (kcal/mol): -1626.555411247
Atomization enthalpy at 298.15 K (kcal/mol): -1636.038954764
Atomization free energy at 298.15 K (kcal/mol): -1502.139201817