Molecule SMILES: CCC1(C#N)C2CCC12
Rotational constants A, B, C (GHz): 2.38532, 1.45609, 1.09161
Dipole moment mu (Debye): 4.3122
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1183.6239
Zero-point vibrational energy (Hartree): 0.171457
Internal energy at 0 K (Hartree): -366.004302
Internal energy at 298.15 K (Hartree): -365.995513
Enthalpy at 298.15 K (Hartree): -365.994569
Free energy at 298.15 K (Hartree): -366.03776
Heat capacity at 298.15 K (cal/mol K): 33.382
Atomization energy at 0 K (kcal/mol): -1972.425194358
Atomization energy at 298.15 K (kcal/mol): -1984.6860927091
Atomization enthalpy at 298.15 K (kcal/mol): -1995.947996732
Atomization free energy at 298.15 K (kcal/mol): -1837.42792817