Molecule SMILES: OCC1(C=O)C2CN1C2
Rotational constants A, B, C (GHz): 2.05565, 1.93287, 1.21574
Dipole moment mu (Debye): 2.6191
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1045.8353
Zero-point vibrational energy (Hartree): 0.147564
Internal energy at 0 K (Hartree): -438.990141
Internal energy at 298.15 K (Hartree): -438.981987
Enthalpy at 298.15 K (Hartree): -438.981042
Free energy at 298.15 K (Hartree): -439.023094
Heat capacity at 298.15 K (cal/mol K): 30.949
Atomization energy at 0 K (kcal/mol): -1690.5299537971
Atomization energy at 298.15 K (kcal/mol): -1701.410959857
Atomization enthalpy at 298.15 K (kcal/mol): -1711.486244361
Atomization free energy at 298.15 K (kcal/mol): -1568.0747099921