Molecule SMILES: OCC1NC(=O)CC1O
Rotational constants A, B, C (GHz): 2.04011, 1.49271, 0.95422
Dipole moment mu (Debye): 3.722
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1215.7335
Zero-point vibrational energy (Hartree): 0.147971
Internal energy at 0 K (Hartree): -476.257652
Internal energy at 298.15 K (Hartree): -476.248586
Enthalpy at 298.15 K (Hartree): -476.247642
Free energy at 298.15 K (Hartree): -476.291692
Heat capacity at 298.15 K (cal/mol K): 33.453
Atomization energy at 0 K (kcal/mol): -1721.7196611331
Atomization energy at 298.15 K (kcal/mol): -1732.027751476
Atomization enthalpy at 298.15 K (kcal/mol): -1742.103663489
Atomization free energy at 298.15 K (kcal/mol): -1599.690495939