Molecule SMILES: CC1(C#N)C2C3CC2C13
Rotational constants A, B, C (GHz): 3.34358, 1.47344, 1.18018
Dipole moment mu (Debye): 4.1172
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2984
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1063.1649
Zero-point vibrational energy (Hartree): 0.148118
Internal energy at 0 K (Hartree): -364.755891
Internal energy at 298.15 K (Hartree): -364.748306
Enthalpy at 298.15 K (Hartree): -364.747362
Free energy at 298.15 K (Hartree): -364.787683
Heat capacity at 298.15 K (cal/mol K): 29.974
Atomization energy at 0 K (kcal/mol): -1816.887676073
Atomization energy at 298.15 K (kcal/mol): -1828.1269897721
Atomization enthalpy at 298.15 K (kcal/mol): -1838.202901785
Atomization free energy at 298.15 K (kcal/mol): -1694.215941663