Molecule SMILES: CC12OC1C1C(C#N)C21
Rotational constants A, B, C (GHz): 3.1736, 1.42054, 1.26676
Dipole moment mu (Debye): 6.0504
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1033.2631
Zero-point vibrational energy (Hartree): 0.123204
Internal energy at 0 K (Hartree): -400.684519
Internal energy at 298.15 K (Hartree): -400.676779
Enthalpy at 298.15 K (Hartree): -400.675835
Free energy at 298.15 K (Hartree): -400.716602
Heat capacity at 298.15 K (cal/mol K): 29.803
Atomization energy at 0 K (kcal/mol): -1635.7678708761
Atomization energy at 298.15 K (kcal/mol): -1645.132187683
Atomization enthalpy at 298.15 K (kcal/mol): -1654.022107686
Atomization free energy at 298.15 K (kcal/mol): -1526.3936796851