Molecule SMILES: N=C1OCC(OC=O)O1
Rotational constants A, B, C (GHz): 3.76162, 1.0186, 0.88972
Dipole moment mu (Debye): 4.616
Isotropic polarizability alpha (Bohr^3): 61.03
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1251.7432
Zero-point vibrational energy (Hartree): 0.100686
Internal energy at 0 K (Hartree): -510.998002
Internal energy at 298.15 K (Hartree): -510.990098
Enthalpy at 298.15 K (Hartree): -510.989154
Free energy at 298.15 K (Hartree): -511.031898
Heat capacity at 298.15 K (cal/mol K): 27.356
Atomization energy at 0 K (kcal/mol): -1422.7963363481
Atomization energy at 298.15 K (kcal/mol): -1430.278753664
Atomization enthalpy at 298.15 K (kcal/mol): -1437.9826816571
Atomization free energy at 298.15 K (kcal/mol): -1327.16270973