Molecule SMILES: OCCC1NC(=O)C1O
Rotational constants A, B, C (GHz): 3.20877, 0.87284, 0.7669
Dipole moment mu (Debye): 3.5632
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1478.951
Zero-point vibrational energy (Hartree): 0.146011
Internal energy at 0 K (Hartree): -476.227292
Internal energy at 298.15 K (Hartree): -476.217383
Enthalpy at 298.15 K (Hartree): -476.216439
Free energy at 298.15 K (Hartree): -476.263009
Heat capacity at 298.15 K (cal/mol K): 34.599
Atomization energy at 0 K (kcal/mol): -1702.668487893
Atomization energy at 298.15 K (kcal/mol): -1712.447588149
Atomization enthalpy at 298.15 K (kcal/mol): -1722.523500162
Atomization free energy at 298.15 K (kcal/mol): -1581.6916552921