Molecule SMILES: OCC12OC3=NCC1C23
Rotational constants A, B, C (GHz): 3.57637, 1.35975, 1.27019
Dipole moment mu (Debye): 2.9883
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 1019.8178
Zero-point vibrational energy (Hartree): 0.122642
Internal energy at 0 K (Hartree): -437.737243
Internal energy at 298.15 K (Hartree): -437.729603
Enthalpy at 298.15 K (Hartree): -437.728658
Free energy at 298.15 K (Hartree): -437.769519
Heat capacity at 298.15 K (cal/mol K): 29.417
Atomization energy at 0 K (kcal/mol): -1532.176802629
Atomization energy at 298.15 K (kcal/mol): -1541.603242827
Atomization enthalpy at 298.15 K (kcal/mol): -1550.492535321
Atomization free energy at 298.15 K (kcal/mol): -1422.667697003