Molecule SMILES: COC1(CN2CC12)C#N
Rotational constants A, B, C (GHz): 2.53904, 1.53748, 1.18219
Dipole moment mu (Debye): 3.4776
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1077.6008
Zero-point vibrational energy (Hartree): 0.135254
Internal energy at 0 K (Hartree): -417.952632
Internal energy at 298.15 K (Hartree): -417.944178
Enthalpy at 298.15 K (Hartree): -417.943234
Free energy at 298.15 K (Hartree): -417.985714
Heat capacity at 298.15 K (cal/mol K): 31.181
Atomization energy at 0 K (kcal/mol): -1655.064400135
Atomization energy at 298.15 K (kcal/mol): -1664.868600751
Atomization enthalpy at 298.15 K (kcal/mol): -1674.351516759
Atomization free energy at 298.15 K (kcal/mol): -1539.32350263