Molecule SMILES: OCC12NC(C=C1)C2O
Rotational constants A, B, C (GHz): 2.7637, 1.4292, 1.27448
Dipole moment mu (Debye): 1.4298
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1053.1435
Zero-point vibrational energy (Hartree): 0.148583
Internal energy at 0 K (Hartree): -439.022897
Internal energy at 298.15 K (Hartree): -439.015019
Enthalpy at 298.15 K (Hartree): -439.014074
Free energy at 298.15 K (Hartree): -439.055174
Heat capacity at 298.15 K (cal/mol K): 31.376
Atomization energy at 0 K (kcal/mol): -1711.084638601
Atomization energy at 298.15 K (kcal/mol): -1722.1388371451
Atomization enthalpy at 298.15 K (kcal/mol): -1732.214121649
Atomization free energy at 298.15 K (kcal/mol): -1588.205198712