Molecule SMILES: CC1CC(C#N)C(=N)O1
Rotational constants A, B, C (GHz): 1.99678, 1.73031, 1.20886
Dipole moment mu (Debye): 4.8632
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1081.464
Zero-point vibrational energy (Hartree): 0.137061
Internal energy at 0 K (Hartree): -418.048105
Internal energy at 298.15 K (Hartree): -418.039762
Enthalpy at 298.15 K (Hartree): -418.038817
Free energy at 298.15 K (Hartree): -418.08139
Heat capacity at 298.15 K (cal/mol K): 30.841
Atomization energy at 0 K (kcal/mol): -1714.9745668921
Atomization energy at 298.15 K (kcal/mol): -1724.8484210071
Atomization enthalpy at 298.15 K (kcal/mol): -1734.330709506
Atomization free energy at 298.15 K (kcal/mol): -1599.3610537141