Molecule SMILES: OCC1OC2=NCCC12
Rotational constants A, B, C (GHz): 3.65034, 1.17058, 1.0531
Dipole moment mu (Debye): 3.1202
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1174.9571
Zero-point vibrational energy (Hartree): 0.149225
Internal energy at 0 K (Hartree): -439.057412
Internal energy at 298.15 K (Hartree): -439.049597
Enthalpy at 298.15 K (Hartree): -439.048653
Free energy at 298.15 K (Hartree): -439.089993
Heat capacity at 298.15 K (cal/mol K): 29.982
Atomization energy at 0 K (kcal/mol): -1732.7431117361
Atomization energy at 298.15 K (kcal/mol): -1743.836843347
Atomization enthalpy at 298.15 K (kcal/mol): -1753.91275536
Atomization free energy at 298.15 K (kcal/mol): -1610.054434583