Molecule SMILES: COC1(CC2CC12)C#N
Rotational constants A, B, C (GHz): 2.48244, 1.53288, 1.18639
Dipole moment mu (Debye): 3.3967
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1097.4206
Zero-point vibrational energy (Hartree): 0.146935
Internal energy at 0 K (Hartree): -401.918931
Internal energy at 298.15 K (Hartree): -401.910339
Enthalpy at 298.15 K (Hartree): -401.909395
Free energy at 298.15 K (Hartree): -401.952085
Heat capacity at 298.15 K (cal/mol K): 32.104
Atomization energy at 0 K (kcal/mol): -1782.5208906701
Atomization energy at 298.15 K (kcal/mol): -1793.1276752971
Atomization enthalpy at 298.15 K (kcal/mol): -1803.20358731
Atomization free energy at 298.15 K (kcal/mol): -1660.4477998461