Molecule SMILES: CC1(C)OC2(CC12)C#N
Rotational constants A, B, C (GHz): 3.31138, 1.25825, 1.08764
Dipole moment mu (Debye): 4.8165
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1156.1968
Zero-point vibrational energy (Hartree): 0.14567
Internal energy at 0 K (Hartree): -401.931752
Internal energy at 298.15 K (Hartree): -401.923009
Enthalpy at 298.15 K (Hartree): -401.922065
Free energy at 298.15 K (Hartree): -401.964728
Heat capacity at 298.15 K (cal/mol K): 33.393
Atomization energy at 0 K (kcal/mol): -1790.5661835591
Atomization energy at 298.15 K (kcal/mol): -1801.078214327
Atomization enthalpy at 298.15 K (kcal/mol): -1811.15412634
Atomization free energy at 298.15 K (kcal/mol): -1668.381396133