Molecule SMILES: N=C1CN=C2OCC2O1
Rotational constants A, B, C (GHz): 3.66188, 1.48477, 1.13534
Dipole moment mu (Debye): 3.8143
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1020.2374
Zero-point vibrational energy (Hartree): 0.114668
Internal energy at 0 K (Hartree): -453.932261
Internal energy at 298.15 K (Hartree): -453.925327
Enthalpy at 298.15 K (Hartree): -453.924383
Free energy at 298.15 K (Hartree): -453.963835
Heat capacity at 298.15 K (cal/mol K): 26.553
Atomization energy at 0 K (kcal/mol): -1505.948181447
Atomization energy at 298.15 K (kcal/mol): -1514.928462746
Atomization enthalpy at 298.15 K (kcal/mol): -1523.225386744
Atomization free energy at 298.15 K (kcal/mol): -1402.37593847