Molecule SMILES: O=CC12CC(C1)C2C#N
Rotational constants A, B, C (GHz): 2.66515, 1.37838, 1.07414
Dipole moment mu (Debye): 3.0282
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1113.7079
Zero-point vibrational energy (Hartree): 0.124443
Internal energy at 0 K (Hartree): -400.718593
Internal energy at 298.15 K (Hartree): -400.710769
Enthalpy at 298.15 K (Hartree): -400.709825
Free energy at 298.15 K (Hartree): -400.751557
Heat capacity at 298.15 K (cal/mol K): 28.892
Atomization energy at 0 K (kcal/mol): -1657.1496125421
Atomization energy at 298.15 K (kcal/mol): -1666.4612185931
Atomization enthalpy at 298.15 K (kcal/mol): -1675.351138596
Atomization free energy at 298.15 K (kcal/mol): -1548.32825678