Molecule SMILES: CCC1C(CC)C1C#N
Rotational constants A, B, C (GHz): 2.18507, 1.1683, 0.92376
Dipole moment mu (Debye): 4.0227
Isotropic polarizability alpha (Bohr^3): 86.93
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1409.3879
Zero-point vibrational energy (Hartree): 0.193377
Internal energy at 0 K (Hartree): -367.23135
Internal energy at 298.15 K (Hartree): -367.221017
Enthalpy at 298.15 K (Hartree): -367.220072
Free energy at 298.15 K (Hartree): -367.267155
Heat capacity at 298.15 K (cal/mol K): 37.291
Atomization energy at 0 K (kcal/mol): -2114.5572378761
Atomization energy at 298.15 K (kcal/mol): -2127.6263678191
Atomization enthalpy at 298.15 K (kcal/mol): -2140.073636343
Atomization free energy at 298.15 K (kcal/mol): -1967.6617735391