Molecule SMILES: COC1CC2CC12C#N
Rotational constants A, B, C (GHz): 2.60033, 1.28234, 1.01601
Dipole moment mu (Debye): 4.8089
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1218.4074
Zero-point vibrational energy (Hartree): 0.147468
Internal energy at 0 K (Hartree): -401.927093
Internal energy at 298.15 K (Hartree): -401.91847
Enthalpy at 298.15 K (Hartree): -401.917526
Free energy at 298.15 K (Hartree): -401.960637
Heat capacity at 298.15 K (cal/mol K): 31.788
Atomization energy at 0 K (kcal/mol): -1787.6426191281
Atomization energy at 298.15 K (kcal/mol): -1798.2299509761
Atomization enthalpy at 298.15 K (kcal/mol): -1808.305862989
Atomization free energy at 298.15 K (kcal/mol): -1665.8142568141