Molecule SMILES: OCC1OC(=N)CC1=O
Rotational constants A, B, C (GHz): 2.17679, 1.49037, 0.93258
Dipole moment mu (Debye): 0.6309
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1200.1359
Zero-point vibrational energy (Hartree): 0.123401
Internal energy at 0 K (Hartree): -475.052156
Internal energy at 298.15 K (Hartree): -475.043625
Enthalpy at 298.15 K (Hartree): -475.042681
Free energy at 298.15 K (Hartree): -475.086472
Heat capacity at 298.15 K (cal/mol K): 30.784
Atomization energy at 0 K (kcal/mol): -1593.1116915831
Atomization energy at 298.15 K (kcal/mol): -1601.978393753
Atomization enthalpy at 298.15 K (kcal/mol): -1610.868313756
Atomization free energy at 298.15 K (kcal/mol): -1484.626680645