Molecule SMILES: CC12CC(CC1C#N)O2
Rotational constants A, B, C (GHz): 2.63559, 1.60873, 1.25316
Dipole moment mu (Debye): 2.7411
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1037.0722
Zero-point vibrational energy (Hartree): 0.148592
Internal energy at 0 K (Hartree): -401.955718
Internal energy at 298.15 K (Hartree): -401.947882
Enthalpy at 298.15 K (Hartree): -401.946938
Free energy at 298.15 K (Hartree): -401.987897
Heat capacity at 298.15 K (cal/mol K): 30.571
Atomization energy at 0 K (kcal/mol): -1805.6050642531
Atomization energy at 298.15 K (kcal/mol): -1816.6862456841
Atomization enthalpy at 298.15 K (kcal/mol): -1826.762157697
Atomization free energy at 298.15 K (kcal/mol): -1682.9201521541