Molecule SMILES: CC1(C)OC1C(N)C#N
Rotational constants A, B, C (GHz): 2.57914, 1.2441, 0.94021
Dipole moment mu (Debye): 4.6716
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1284.3233
Zero-point vibrational energy (Hartree): 0.157156
Internal energy at 0 K (Hartree): -419.195196
Internal energy at 298.15 K (Hartree): -419.185066
Enthalpy at 298.15 K (Hartree): -419.184121
Free energy at 298.15 K (Hartree): -419.230751
Heat capacity at 298.15 K (cal/mol K): 36.473
Atomization energy at 0 K (kcal/mol): -1806.9328732971
Atomization energy at 298.15 K (kcal/mol): -1817.462474317
Atomization enthalpy at 298.15 K (kcal/mol): -1828.130754826
Atomization free energy at 298.15 K (kcal/mol): -1679.372843777