Molecule SMILES: CC1OC(C#N)C(=N)O1
Rotational constants A, B, C (GHz): 2.09369, 1.76338, 1.21036
Dipole moment mu (Debye): 4.119
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2898
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1041.6137
Zero-point vibrational energy (Hartree): 0.112412
Internal energy at 0 K (Hartree): -453.967952
Internal energy at 298.15 K (Hartree): -453.959753
Enthalpy at 298.15 K (Hartree): -453.958809
Free energy at 298.15 K (Hartree): -454.001331
Heat capacity at 298.15 K (cal/mol K): 29.526
Atomization energy at 0 K (kcal/mol): -1528.3446051661
Atomization energy at 298.15 K (kcal/mol): -1536.53108758
Atomization enthalpy at 298.15 K (kcal/mol): -1544.828011578
Atomization free energy at 298.15 K (kcal/mol): -1425.905015934