Molecule SMILES: N=C1OCC2(CN2)CO1
Rotational constants A, B, C (GHz): 3.90157, 1.26212, 1.09288
Dipole moment mu (Debye): 5.4601
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1110.741
Zero-point vibrational energy (Hartree): 0.1377
Internal energy at 0 K (Hartree): -455.122059
Internal energy at 298.15 K (Hartree): -455.114264
Enthalpy at 298.15 K (Hartree): -455.11332
Free energy at 298.15 K (Hartree): -455.155043
Heat capacity at 298.15 K (cal/mol K): 29.218
Atomization energy at 0 K (kcal/mol): -1624.705514715
Atomization energy at 298.15 K (kcal/mol): -1634.922616253
Atomization enthalpy at 298.15 K (kcal/mol): -1644.405532261
Atomization free energy at 298.15 K (kcal/mol): -1508.647097656