Molecule SMILES: CCC12CC1(CC2)C#N
Rotational constants A, B, C (GHz): 2.49302, 1.27552, 1.00951
Dipole moment mu (Debye): 4.4267
Isotropic polarizability alpha (Bohr^3): 85.27
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1261.4286
Zero-point vibrational energy (Hartree): 0.171218
Internal energy at 0 K (Hartree): -366.015081
Internal energy at 298.15 K (Hartree): -366.006105
Enthalpy at 298.15 K (Hartree): -366.00516
Free energy at 298.15 K (Hartree): -366.048909
Heat capacity at 298.15 K (cal/mol K): 33.759
Atomization energy at 0 K (kcal/mol): -1979.1891138691
Atomization energy at 298.15 K (kcal/mol): -1991.3326680371
Atomization enthalpy at 298.15 K (kcal/mol): -2002.593944551
Atomization free energy at 298.15 K (kcal/mol): -1844.4240260111