Molecule SMILES: OCC12NCC1OC2=O
Rotational constants A, B, C (GHz): 2.33352, 1.74321, 1.22587
Dipole moment mu (Debye): 4.2218
Isotropic polarizability alpha (Bohr^3): 64.18
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1020.537
Zero-point vibrational energy (Hartree): 0.124547
Internal energy at 0 K (Hartree): -475.002594
Internal energy at 298.15 K (Hartree): -474.99457
Enthalpy at 298.15 K (Hartree): -474.993626
Free energy at 298.15 K (Hartree): -475.035622
Heat capacity at 298.15 K (cal/mol K): 29.624
Atomization energy at 0 K (kcal/mol): -1562.011090525
Atomization energy at 298.15 K (kcal/mol): -1571.1959397581
Atomization enthalpy at 298.15 K (kcal/mol): -1580.085859761
Atomization free energy at 298.15 K (kcal/mol): -1452.717847995