Molecule SMILES: OCC1CN(C=O)C1=O
Rotational constants A, B, C (GHz): 3.59577, 1.04452, 0.86043
Dipole moment mu (Debye): 5.0543
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1292.832
Zero-point vibrational energy (Hartree): 0.123648
Internal energy at 0 K (Hartree): -475.055075
Internal energy at 298.15 K (Hartree): -475.046301
Enthalpy at 298.15 K (Hartree): -475.045357
Free energy at 298.15 K (Hartree): -475.089327
Heat capacity at 298.15 K (cal/mol K): 30.662
Atomization energy at 0 K (kcal/mol): -1594.943390354
Atomization energy at 298.15 K (kcal/mol): -1603.6576078371
Atomization enthalpy at 298.15 K (kcal/mol): -1612.5475278401
Atomization free energy at 298.15 K (kcal/mol): -1486.4182188401