Molecule SMILES: OCC1C(=N)OCC1=O
Rotational constants A, B, C (GHz): 2.29956, 1.60597, 0.98438
Dipole moment mu (Debye): 3.1381
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1136.182
Zero-point vibrational energy (Hartree): 0.124411
Internal energy at 0 K (Hartree): -475.052922
Internal energy at 298.15 K (Hartree): -475.044753
Enthalpy at 298.15 K (Hartree): -475.043809
Free energy at 298.15 K (Hartree): -475.086384
Heat capacity at 298.15 K (cal/mol K): 29.951
Atomization energy at 0 K (kcal/mol): -1593.5923634771
Atomization energy at 298.15 K (kcal/mol): -1602.686223905
Atomization enthalpy at 298.15 K (kcal/mol): -1611.576143908
Atomization free energy at 298.15 K (kcal/mol): -1484.571459853