Molecule SMILES: OCC12C3CN1CC2O3
Rotational constants A, B, C (GHz): 2.90404, 1.52264, 1.50499
Dipole moment mu (Debye): 1.1119
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 973.0646
Zero-point vibrational energy (Hartree): 0.14906
Internal energy at 0 K (Hartree): -439.004013
Internal energy at 298.15 K (Hartree): -438.996721
Enthalpy at 298.15 K (Hartree): -438.995777
Free energy at 298.15 K (Hartree): -439.035775
Heat capacity at 298.15 K (cal/mol K): 28.909
Atomization energy at 0 K (kcal/mol): -1699.234758645
Atomization energy at 298.15 K (kcal/mol): -1710.656677463
Atomization enthalpy at 298.15 K (kcal/mol): -1720.732589476
Atomization free energy at 298.15 K (kcal/mol): -1576.032151621