Molecule SMILES: CC1OCC2(CC12)C#N
Rotational constants A, B, C (GHz): 3.92303, 1.14981, 1.03185
Dipole moment mu (Debye): 3.5864
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1184.4397
Zero-point vibrational energy (Hartree): 0.148645
Internal energy at 0 K (Hartree): -401.965093
Internal energy at 298.15 K (Hartree): -401.956983
Enthalpy at 298.15 K (Hartree): -401.956039
Free energy at 298.15 K (Hartree): -401.997596
Heat capacity at 298.15 K (cal/mol K): 31.03
Atomization energy at 0 K (kcal/mol): -1811.4879611281
Atomization energy at 298.15 K (kcal/mol): -1822.397205093
Atomization enthalpy at 298.15 K (kcal/mol): -1832.473117106
Atomization free energy at 298.15 K (kcal/mol): -1689.006361945