Molecule SMILES: OCC1C2C3C(O)C1N23
Rotational constants A, B, C (GHz): 2.75912, 1.70974, 1.31306
Dipole moment mu (Debye): 3.2861
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 987.4489
Zero-point vibrational energy (Hartree): 0.149408
Internal energy at 0 K (Hartree): -439.011213
Internal energy at 298.15 K (Hartree): -439.003692
Enthalpy at 298.15 K (Hartree): -439.002748
Free energy at 298.15 K (Hartree): -439.042993
Heat capacity at 298.15 K (cal/mol K): 29.915
Atomization energy at 0 K (kcal/mol): -1703.7528234451
Atomization energy at 298.15 K (kcal/mol): -1715.031042702
Atomization enthalpy at 298.15 K (kcal/mol): -1725.106954715
Atomization free energy at 298.15 K (kcal/mol): -1580.5615115831