Molecule SMILES: CC1(C)C2OCC12C#N
Rotational constants A, B, C (GHz): 2.2419, 1.66258, 1.18165
Dipole moment mu (Debye): 3.1347
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1090.4351
Zero-point vibrational energy (Hartree): 0.146549
Internal energy at 0 K (Hartree): -401.926508
Internal energy at 298.15 K (Hartree): -401.917758
Enthalpy at 298.15 K (Hartree): -401.916814
Free energy at 298.15 K (Hartree): -401.959476
Heat capacity at 298.15 K (cal/mol K): 32.954
Atomization energy at 0 K (kcal/mol): -1787.2755263631
Atomization energy at 298.15 K (kcal/mol): -1797.783164568
Atomization enthalpy at 298.15 K (kcal/mol): -1807.859076581
Atomization free energy at 298.15 K (kcal/mol): -1665.085718865