Molecule SMILES: OC1(CCC11CN1)C#N
Rotational constants A, B, C (GHz): 2.27375, 1.50458, 1.40154
Dipole moment mu (Debye): 3.3574
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1035.7316
Zero-point vibrational energy (Hartree): 0.135454
Internal energy at 0 K (Hartree): -417.975603
Internal energy at 298.15 K (Hartree): -417.96703
Enthalpy at 298.15 K (Hartree): -417.966086
Free energy at 298.15 K (Hartree): -418.008823
Heat capacity at 298.15 K (cal/mol K): 32.226
Atomization energy at 0 K (kcal/mol): -1669.478909374
Atomization energy at 298.15 K (kcal/mol): -1679.2084364191
Atomization enthalpy at 298.15 K (kcal/mol): -1688.691352427
Atomization free energy at 298.15 K (kcal/mol): -1553.8246081111