Molecule SMILES: OCC1CN1C(=O)CO
Rotational constants A, B, C (GHz): 3.57682, 0.88325, 0.74187
Dipole moment mu (Debye): 3.679
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1496.934
Zero-point vibrational energy (Hartree): 0.145776
Internal energy at 0 K (Hartree): -476.20952
Internal energy at 298.15 K (Hartree): -476.199801
Enthalpy at 298.15 K (Hartree): -476.198857
Free energy at 298.15 K (Hartree): -476.245167
Heat capacity at 298.15 K (cal/mol K): 34.117
Atomization energy at 0 K (kcal/mol): -1691.516397945
Atomization energy at 298.15 K (kcal/mol): -1701.414724911
Atomization enthalpy at 298.15 K (kcal/mol): -1711.490636924
Atomization free energy at 298.15 K (kcal/mol): -1570.495639714