Molecule SMILES: CC1(CC#N)C2CCC12
Rotational constants A, B, C (GHz): 3.70666, 1.01819, 1.00477
Dipole moment mu (Debye): 4.0825
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1276.7481
Zero-point vibrational energy (Hartree): 0.171163
Internal energy at 0 K (Hartree): -366.003308
Internal energy at 298.15 K (Hartree): -365.994557
Enthalpy at 298.15 K (Hartree): -365.993612
Free energy at 298.15 K (Hartree): -366.036749
Heat capacity at 298.15 K (cal/mol K): 33.413
Atomization energy at 0 K (kcal/mol): -1971.801450412
Atomization energy at 298.15 K (kcal/mol): -1984.086194105
Atomization enthalpy at 298.15 K (kcal/mol): -1995.347470619
Atomization free energy at 298.15 K (kcal/mol): -1836.793516571