Molecule SMILES: OCC12OC=NC1C2O
Rotational constants A, B, C (GHz): 2.78768, 1.45927, 1.26897
Dipole moment mu (Debye): 0.9016
Isotropic polarizability alpha (Bohr^3): 64.1
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1024.9656
Zero-point vibrational energy (Hartree): 0.123971
Internal energy at 0 K (Hartree): -474.997947
Internal energy at 298.15 K (Hartree): -474.989618
Enthalpy at 298.15 K (Hartree): -474.988673
Free energy at 298.15 K (Hartree): -475.031191
Heat capacity at 298.15 K (cal/mol K): 30.459
Atomization energy at 0 K (kcal/mol): -1559.0950562021
Atomization energy at 298.15 K (kcal/mol): -1568.08851519
Atomization enthalpy at 298.15 K (kcal/mol): -1576.977807684
Atomization free energy at 298.15 K (kcal/mol): -1449.937355616