Molecule SMILES: CCC1(CN1C)C1CC1
Rotational constants A, B, C (GHz): 1.80708, 1.52399, 1.05886
Dipole moment mu (Debye): 1.2085
Isotropic polarizability alpha (Bohr^3): 89.84
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1312.9458
Zero-point vibrational energy (Hartree): 0.216214
Internal energy at 0 K (Hartree): -368.373467
Internal energy at 298.15 K (Hartree): -368.363275
Enthalpy at 298.15 K (Hartree): -368.36233
Free energy at 298.15 K (Hartree): -368.408751
Heat capacity at 298.15 K (cal/mol K): 38.362
Atomization energy at 0 K (kcal/mol): -2203.394314515
Atomization energy at 298.15 K (kcal/mol): -2218.329028715
Atomization enthalpy at 298.15 K (kcal/mol): -2231.962289249
Atomization free energy at 298.15 K (kcal/mol): -2042.800956217