Molecule SMILES: O=CC1(CC2CC12)C#N
Rotational constants A, B, C (GHz): 2.29518, 1.67698, 1.20664
Dipole moment mu (Debye): 3.2114
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1040.5956
Zero-point vibrational energy (Hartree): 0.123777
Internal energy at 0 K (Hartree): -400.736685
Internal energy at 298.15 K (Hartree): -400.728645
Enthalpy at 298.15 K (Hartree): -400.7277
Free energy at 298.15 K (Hartree): -400.769459
Heat capacity at 298.15 K (cal/mol K): 29.842
Atomization energy at 0 K (kcal/mol): -1668.5025053701
Atomization energy at 298.15 K (kcal/mol): -1677.6785694771
Atomization enthalpy at 298.15 K (kcal/mol): -1686.567861971
Atomization free energy at 298.15 K (kcal/mol): -1559.5619228981