Molecule SMILES: N=C1OCOC2COC12
Rotational constants A, B, C (GHz): 2.52673, 1.93714, 1.21661
Dipole moment mu (Debye): 3.5207
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 986.1538
Zero-point vibrational energy (Hartree): 0.12615
Internal energy at 0 K (Hartree): -474.998534
Internal energy at 298.15 K (Hartree): -474.991344
Enthalpy at 298.15 K (Hartree): -474.990399
Free energy at 298.15 K (Hartree): -475.030757
Heat capacity at 298.15 K (cal/mol K): 27.013
Atomization energy at 0 K (kcal/mol): -1559.4634039851
Atomization energy at 298.15 K (kcal/mol): -1569.171595724
Atomization enthalpy at 298.15 K (kcal/mol): -1578.0608882181
Atomization free energy at 298.15 K (kcal/mol): -1449.66501671