Molecule SMILES: CCC1(CC2CC12)C#N
Rotational constants A, B, C (GHz): 2.35987, 1.46168, 1.12899
Dipole moment mu (Debye): 3.9353
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1170.5216
Zero-point vibrational energy (Hartree): 0.171135
Internal energy at 0 K (Hartree): -366.004111
Internal energy at 298.15 K (Hartree): -365.995328
Enthalpy at 298.15 K (Hartree): -365.994384
Free energy at 298.15 K (Hartree): -366.037349
Heat capacity at 298.15 K (cal/mol K): 33.615
Atomization energy at 0 K (kcal/mol): -1972.3053401391
Atomization energy at 298.15 K (kcal/mol): -1984.5700035441
Atomization enthalpy at 298.15 K (kcal/mol): -1995.831907567
Atomization free energy at 298.15 K (kcal/mol): -1837.1700219711