Molecule SMILES: CC1(CC1OC=N)C#N
Rotational constants A, B, C (GHz): 3.18233, 0.92641, 0.90405
Dipole moment mu (Debye): 1.2241
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1353.2428
Zero-point vibrational energy (Hartree): 0.134224
Internal energy at 0 K (Hartree): -418.004408
Internal energy at 298.15 K (Hartree): -417.994963
Enthalpy at 298.15 K (Hartree): -417.994019
Free energy at 298.15 K (Hartree): -418.039531
Heat capacity at 298.15 K (cal/mol K): 33.201
Atomization energy at 0 K (kcal/mol): -1687.5543061191
Atomization energy at 298.15 K (kcal/mol): -1696.736645316
Atomization enthalpy at 298.15 K (kcal/mol): -1706.219561324
Atomization free energy at 298.15 K (kcal/mol): -1573.094154483