Molecule SMILES: CN(C)CC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.35722, 1.15897, 0.99084
Dipole moment mu (Debye): 4.4653
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1334.3538
Zero-point vibrational energy (Hartree): 0.181516
Internal energy at 0 K (Hartree): -383.257988
Internal energy at 298.15 K (Hartree): -383.248058
Enthalpy at 298.15 K (Hartree): -383.247113
Free energy at 298.15 K (Hartree): -383.292945
Heat capacity at 298.15 K (cal/mol K): 36.415
Atomization energy at 0 K (kcal/mol): -1982.668651274
Atomization energy at 298.15 K (kcal/mol): -1995.1014870911
Atomization enthalpy at 298.15 K (kcal/mol): -2006.95575961
Atomization free energy at 298.15 K (kcal/mol): -1841.618433272