Molecule SMILES: COC1CC2(CC12)C#N
Rotational constants A, B, C (GHz): 4.94576, 0.9294, 0.85722
Dipole moment mu (Debye): 4.261
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1352.1152
Zero-point vibrational energy (Hartree): 0.147437
Internal energy at 0 K (Hartree): -401.927041
Internal energy at 298.15 K (Hartree): -401.91842
Enthalpy at 298.15 K (Hartree): -401.917476
Free energy at 298.15 K (Hartree): -401.960594
Heat capacity at 298.15 K (cal/mol K): 31.771
Atomization energy at 0 K (kcal/mol): -1787.60998866
Atomization energy at 298.15 K (kcal/mol): -1798.1985755261
Atomization enthalpy at 298.15 K (kcal/mol): -1808.274487539
Atomization free energy at 298.15 K (kcal/mol): -1665.7872739271