Molecule SMILES: CC1OC(C2CN2)C1O
Rotational constants A, B, C (GHz): 2.63015, 1.33801, 1.21873
Dipole moment mu (Debye): 1.4532
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1138.771
Zero-point vibrational energy (Hartree): 0.171222
Internal energy at 0 K (Hartree): -440.238584
Internal energy at 298.15 K (Hartree): -440.229678
Enthalpy at 298.15 K (Hartree): -440.228734
Free energy at 298.15 K (Hartree): -440.272302
Heat capacity at 298.15 K (cal/mol K): 33.562
Atomization energy at 0 K (kcal/mol): -1846.0875523701
Atomization energy at 298.15 K (kcal/mol): -1858.2737771501
Atomization enthalpy at 298.15 K (kcal/mol): -1869.535681173
Atomization free energy at 298.15 K (kcal/mol): -1710.7413911781