Molecule SMILES: CC1OC2(CCC12)C#N
Rotational constants A, B, C (GHz): 2.97825, 1.37277, 1.117
Dipole moment mu (Debye): 4.7602
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1127.6764
Zero-point vibrational energy (Hartree): 0.147555
Internal energy at 0 K (Hartree): -401.935052
Internal energy at 298.15 K (Hartree): -401.926771
Enthalpy at 298.15 K (Hartree): -401.925827
Free energy at 298.15 K (Hartree): -401.968048
Heat capacity at 298.15 K (cal/mol K): 31.32
Atomization energy at 0 K (kcal/mol): -1792.6369632591
Atomization energy at 298.15 K (kcal/mol): -1803.438903185
Atomization enthalpy at 298.15 K (kcal/mol): -1813.514815198
Atomization free energy at 298.15 K (kcal/mol): -1670.464726013