Molecule SMILES: N=C1OCC2COC1O2
Rotational constants A, B, C (GHz): 2.78691, 1.87641, 1.49602
Dipole moment mu (Debye): 3.9183
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 903.2578
Zero-point vibrational energy (Hartree): 0.127171
Internal energy at 0 K (Hartree): -475.028759
Internal energy at 298.15 K (Hartree): -475.021947
Enthalpy at 298.15 K (Hartree): -475.021003
Free energy at 298.15 K (Hartree): -475.060126
Heat capacity at 298.15 K (cal/mol K): 26.378
Atomization energy at 0 K (kcal/mol): -1578.42986351
Atomization energy at 298.15 K (kcal/mol): -1588.375253651
Atomization enthalpy at 298.15 K (kcal/mol): -1597.265173654
Atomization free energy at 298.15 K (kcal/mol): -1468.0943285311