Molecule SMILES: OCC1OC(=N)C1C=O
Rotational constants A, B, C (GHz): 2.01737, 1.52678, 0.95494
Dipole moment mu (Debye): 1.6214
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1192.744
Zero-point vibrational energy (Hartree): 0.122671
Internal energy at 0 K (Hartree): -475.018011
Internal energy at 298.15 K (Hartree): -475.009184
Enthalpy at 298.15 K (Hartree): -475.00824
Free energy at 298.15 K (Hartree): -475.052374
Heat capacity at 298.15 K (cal/mol K): 31.237
Atomization energy at 0 K (kcal/mol): -1571.6853967781
Atomization energy at 298.15 K (kcal/mol): -1580.366356284
Atomization enthalpy at 298.15 K (kcal/mol): -1589.256276287
Atomization free energy at 298.15 K (kcal/mol): -1463.229878763