Molecule SMILES: OCC(=O)C1COC1=N
Rotational constants A, B, C (GHz): 3.0828, 1.12369, 0.90432
Dipole moment mu (Debye): 3.0428
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1253.9136
Zero-point vibrational energy (Hartree): 0.123053
Internal energy at 0 K (Hartree): -475.028044
Internal energy at 298.15 K (Hartree): -475.019331
Enthalpy at 298.15 K (Hartree): -475.018387
Free energy at 298.15 K (Hartree): -475.062481
Heat capacity at 298.15 K (cal/mol K): 30.912
Atomization energy at 0 K (kcal/mol): -1577.9811945751
Atomization energy at 298.15 K (kcal/mol): -1586.7336901071
Atomization enthalpy at 298.15 K (kcal/mol): -1595.6236101101
Atomization free energy at 298.15 K (kcal/mol): -1469.572112226