Molecule SMILES: OCC1CC2(CN2)C1=O
Rotational constants A, B, C (GHz): 3.58795, 1.09515, 0.92853
Dipole moment mu (Debye): 4.4296
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1267.0577
Zero-point vibrational energy (Hartree): 0.147281
Internal energy at 0 K (Hartree): -439.055649
Internal energy at 298.15 K (Hartree): -439.046969
Enthalpy at 298.15 K (Hartree): -439.046025
Free energy at 298.15 K (Hartree): -439.08948
Heat capacity at 298.15 K (cal/mol K): 32.126
Atomization energy at 0 K (kcal/mol): -1731.6368133691
Atomization energy at 298.15 K (kcal/mol): -1742.187749695
Atomization enthalpy at 298.15 K (kcal/mol): -1752.263661708
Atomization free energy at 298.15 K (kcal/mol): -1609.7325224661