Molecule SMILES: N=C1OCOCC2OC12
Rotational constants A, B, C (GHz): 2.57212, 1.8028, 1.20161
Dipole moment mu (Debye): 3.4175
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1004.5575
Zero-point vibrational energy (Hartree): 0.125822
Internal energy at 0 K (Hartree): -474.997663
Internal energy at 298.15 K (Hartree): -474.990311
Enthalpy at 298.15 K (Hartree): -474.989367
Free energy at 298.15 K (Hartree): -475.0299
Heat capacity at 298.15 K (cal/mol K): 27.724
Atomization energy at 0 K (kcal/mol): -1558.916843646
Atomization energy at 298.15 K (kcal/mol): -1568.523378927
Atomization enthalpy at 298.15 K (kcal/mol): -1577.4132989301
Atomization free energy at 298.15 K (kcal/mol): -1449.127241497