Molecule SMILES: OCC1OC(=N)C1O
Rotational constants A, B, C (GHz): 3.40761, 1.59797, 1.23003
Dipole moment mu (Debye): 0.6288
Isotropic polarizability alpha (Bohr^3): 58.55
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 962.6874
Zero-point vibrational energy (Hartree): 0.118012
Internal energy at 0 K (Hartree): -436.91918
Internal energy at 298.15 K (Hartree): -436.91098
Enthalpy at 298.15 K (Hartree): -436.910036
Free energy at 298.15 K (Hartree): -436.952299
Heat capacity at 298.15 K (cal/mol K): 28.975
Atomization energy at 0 K (kcal/mol): -1413.516105747
Atomization energy at 298.15 K (kcal/mol): -1421.701333143
Atomization enthalpy at 298.15 K (kcal/mol): -1429.99888465
Atomization free energy at 298.15 K (kcal/mol): -1313.407084941