Molecule SMILES: CN=C1CC(C)(O1)C#N
Rotational constants A, B, C (GHz): 3.26922, 1.03376, 0.95149
Dipole moment mu (Debye): 3.2274
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1302.7801
Zero-point vibrational energy (Hartree): 0.133999
Internal energy at 0 K (Hartree): -418.019787
Internal energy at 298.15 K (Hartree): -418.010448
Enthalpy at 298.15 K (Hartree): -418.009504
Free energy at 298.15 K (Hartree): -418.054348
Heat capacity at 298.15 K (cal/mol K): 33.137
Atomization energy at 0 K (kcal/mol): -1697.20476703
Atomization energy at 298.15 K (kcal/mol): -1706.4536221811
Atomization enthalpy at 298.15 K (kcal/mol): -1715.936538189
Atomization free energy at 298.15 K (kcal/mol): -1582.391955336