Molecule SMILES: CCC1CC2(CN12)C#N
Rotational constants A, B, C (GHz): 4.77136, 0.92995, 0.87534
Dipole moment mu (Debye): 4.845
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1367.6516
Zero-point vibrational energy (Hartree): 0.159478
Internal energy at 0 K (Hartree): -382.044552
Internal energy at 298.15 K (Hartree): -382.035812
Enthalpy at 298.15 K (Hartree): -382.034868
Free energy at 298.15 K (Hartree): -382.078136
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1849.0782602641
Atomization energy at 298.15 K (kcal/mol): -1860.4807263031
Atomization enthalpy at 298.15 K (kcal/mol): -1871.149634321
Atomization free energy at 298.15 K (kcal/mol): -1720.5374341771