Molecule SMILES: OCC12OC(=N)C1C2O
Rotational constants A, B, C (GHz): 2.69603, 1.32551, 1.07031
Dipole moment mu (Debye): 2.6491
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1133.7354
Zero-point vibrational energy (Hartree): 0.122895
Internal energy at 0 K (Hartree): -474.975781
Internal energy at 298.15 K (Hartree): -474.967221
Enthalpy at 298.15 K (Hartree): -474.966277
Free energy at 298.15 K (Hartree): -475.009247
Heat capacity at 298.15 K (cal/mol K): 31.8
Atomization energy at 0 K (kcal/mol): -1545.185691708
Atomization energy at 298.15 K (kcal/mol): -1554.034196117
Atomization enthalpy at 298.15 K (kcal/mol): -1562.92411612
Atomization free energy at 298.15 K (kcal/mol): -1436.16729812