Molecule SMILES: OC12CCC1(CC2)C#N
Rotational constants A, B, C (GHz): 2.28628, 1.48855, 1.46184
Dipole moment mu (Debye): 4.0221
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1035.9445
Zero-point vibrational energy (Hartree): 0.147944
Internal energy at 0 K (Hartree): -401.945083
Internal energy at 298.15 K (Hartree): -401.936791
Enthalpy at 298.15 K (Hartree): -401.935847
Free energy at 298.15 K (Hartree): -401.977974
Heat capacity at 298.15 K (cal/mol K): 31.901
Atomization energy at 0 K (kcal/mol): -1798.9315060381
Atomization energy at 298.15 K (kcal/mol): -1809.7265433651
Atomization enthalpy at 298.15 K (kcal/mol): -1819.802455378
Atomization free energy at 298.15 K (kcal/mol): -1676.6933803471