Molecule SMILES: OCC1NC1C(=O)CO
Rotational constants A, B, C (GHz): 3.74121, 0.81793, 0.74927
Dipole moment mu (Debye): 3.6238
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1519.4876
Zero-point vibrational energy (Hartree): 0.146056
Internal energy at 0 K (Hartree): -476.19546
Internal energy at 298.15 K (Hartree): -476.185832
Enthalpy at 298.15 K (Hartree): -476.184888
Free energy at 298.15 K (Hartree): -476.231103
Heat capacity at 298.15 K (cal/mol K): 34.175
Atomization energy at 0 K (kcal/mol): -1682.6936214051
Atomization energy at 298.15 K (kcal/mol): -1692.64905169
Atomization enthalpy at 298.15 K (kcal/mol): -1702.724963703
Atomization free energy at 298.15 K (kcal/mol): -1561.670353138