Molecule SMILES: CC(C)C12CC3C1CN23
Rotational constants A, B, C (GHz): 2.77405, 1.55498, 1.23638
Dipole moment mu (Debye): 1.6191
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1117.1555
Zero-point vibrational energy (Hartree): 0.194252
Internal energy at 0 K (Hartree): -367.121824
Internal energy at 298.15 K (Hartree): -367.113357
Enthalpy at 298.15 K (Hartree): -367.112413
Free energy at 298.15 K (Hartree): -367.154765
Heat capacity at 298.15 K (cal/mol K): 33.726
Atomization energy at 0 K (kcal/mol): -2045.8286871421
Atomization energy at 298.15 K (kcal/mol): -2060.0687488791
Atomization enthalpy at 298.15 K (kcal/mol): -2072.516644912
Atomization free energy at 298.15 K (kcal/mol): -1897.1360370291