Molecule SMILES: CCC1CC1C(N)C#N
Rotational constants A, B, C (GHz): 2.5624, 1.06669, 0.87009
Dipole moment mu (Debye): 4.3797
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1422.4349
Zero-point vibrational energy (Hartree): 0.182377
Internal energy at 0 K (Hartree): -383.263543
Internal energy at 298.15 K (Hartree): -383.253371
Enthalpy at 298.15 K (Hartree): -383.252427
Free energy at 298.15 K (Hartree): -383.299221
Heat capacity at 298.15 K (cal/mol K): 36.924
Atomization energy at 0 K (kcal/mol): -1986.1544637691
Atomization energy at 298.15 K (kcal/mol): -1998.4354424081
Atomization enthalpy at 298.15 K (kcal/mol): -2010.290342436
Atomization free energy at 298.15 K (kcal/mol): -1845.5566797561