Molecule SMILES: CCC1C2CCC12C#N
Rotational constants A, B, C (GHz): 2.65587, 1.17448, 0.95262
Dipole moment mu (Debye): 4.5251
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1309.9549
Zero-point vibrational energy (Hartree): 0.17161
Internal energy at 0 K (Hartree): -366.009605
Internal energy at 298.15 K (Hartree): -366.000717
Enthalpy at 298.15 K (Hartree): -365.999772
Free energy at 298.15 K (Hartree): -366.043433
Heat capacity at 298.15 K (cal/mol K): 33.402
Atomization energy at 0 K (kcal/mol): -1975.7528745851
Atomization energy at 298.15 K (kcal/mol): -1987.9516495451
Atomization enthalpy at 298.15 K (kcal/mol): -1999.212926059
Atomization free energy at 298.15 K (kcal/mol): -1840.9877867271