Molecule SMILES: CC12OCCC1OC2=N
Rotational constants A, B, C (GHz): 2.36953, 1.75158, 1.47536
Dipole moment mu (Debye): 2.9469
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 989.2701
Zero-point vibrational energy (Hartree): 0.148478
Internal energy at 0 K (Hartree): -439.098181
Internal energy at 298.15 K (Hartree): -439.090313
Enthalpy at 298.15 K (Hartree): -439.089369
Free energy at 298.15 K (Hartree): -439.130387
Heat capacity at 298.15 K (cal/mol K): 30.396
Atomization energy at 0 K (kcal/mol): -1758.3260261571
Atomization energy at 298.15 K (kcal/mol): -1769.3864997911
Atomization enthalpy at 298.15 K (kcal/mol): -1779.462411804
Atomization free energy at 298.15 K (kcal/mol): -1635.402033129