Molecule SMILES: CC1CC2(COC12)C#N
Rotational constants A, B, C (GHz): 3.1817, 1.29653, 1.08295
Dipole moment mu (Debye): 3.207
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1145.694
Zero-point vibrational energy (Hartree): 0.14798
Internal energy at 0 K (Hartree): -401.933435
Internal energy at 298.15 K (Hartree): -401.925175
Enthalpy at 298.15 K (Hartree): -401.924231
Free energy at 298.15 K (Hartree): -401.966439
Heat capacity at 298.15 K (cal/mol K): 31.003
Atomization energy at 0 K (kcal/mol): -1791.622281206
Atomization energy at 298.15 K (kcal/mol): -1802.4373988211
Atomization enthalpy at 298.15 K (kcal/mol): -1812.513310834
Atomization free energy at 298.15 K (kcal/mol): -1669.455064032