Molecule SMILES: OC1(CCC2CC12)C#N
Rotational constants A, B, C (GHz): 2.61247, 1.47669, 1.31618
Dipole moment mu (Debye): 3.3457
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2876
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1046.4953
Zero-point vibrational energy (Hartree): 0.14869
Internal energy at 0 K (Hartree): -401.960203
Internal energy at 298.15 K (Hartree): -401.952126
Enthalpy at 298.15 K (Hartree): -401.951182
Free energy at 298.15 K (Hartree): -401.992576
Heat capacity at 298.15 K (cal/mol K): 31.602
Atomization energy at 0 K (kcal/mol): -1808.419442118
Atomization energy at 298.15 K (kcal/mol): -1819.3493938801
Atomization enthalpy at 298.15 K (kcal/mol): -1829.425305893
Atomization free energy at 298.15 K (kcal/mol): -1685.8562667651