Molecule SMILES: OCC1(CNC=O)CO1
Rotational constants A, B, C (GHz): 3.10951, 0.92011, 0.81736
Dipole moment mu (Debye): 3.1418
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1418.481
Zero-point vibrational energy (Hartree): 0.14649
Internal energy at 0 K (Hartree): -476.21859
Internal energy at 298.15 K (Hartree): -476.209071
Enthalpy at 298.15 K (Hartree): -476.208126
Free energy at 298.15 K (Hartree): -476.254234
Heat capacity at 298.15 K (cal/mol K): 33.702
Atomization energy at 0 K (kcal/mol): -1697.2079045751
Atomization energy at 298.15 K (kcal/mol): -1707.231733341
Atomization enthalpy at 298.15 K (kcal/mol): -1717.307017845
Atomization free energy at 298.15 K (kcal/mol): -1576.185263817