Molecule SMILES: OCC1OC2C1OC2=N
Rotational constants A, B, C (GHz): 3.2788, 1.17123, 1.15773
Dipole moment mu (Debye): 2.5797
Isotropic polarizability alpha (Bohr^3): 65.97
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1115.4094
Zero-point vibrational energy (Hartree): 0.12449
Internal energy at 0 K (Hartree): -474.978213
Internal energy at 298.15 K (Hartree): -474.970428
Enthalpy at 298.15 K (Hartree): -474.969484
Free energy at 298.15 K (Hartree): -475.011063
Heat capacity at 298.15 K (cal/mol K): 29.066
Atomization energy at 0 K (kcal/mol): -1546.7117935961
Atomization energy at 298.15 K (kcal/mol): -1556.0466174801
Atomization enthalpy at 298.15 K (kcal/mol): -1564.9365374831
Atomization free energy at 298.15 K (kcal/mol): -1437.306854464