Molecule SMILES: CC1C2OCC(C#N)C12
Rotational constants A, B, C (GHz): 2.52703, 1.52179, 1.2479
Dipole moment mu (Debye): 3.1555
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1059.5164
Zero-point vibrational energy (Hartree): 0.148596
Internal energy at 0 K (Hartree): -401.947323
Internal energy at 298.15 K (Hartree): -401.938896
Enthalpy at 298.15 K (Hartree): -401.937952
Free energy at 298.15 K (Hartree): -401.980941
Heat capacity at 298.15 K (cal/mol K): 30.808
Atomization energy at 0 K (kcal/mol): -1800.337126198
Atomization energy at 298.15 K (kcal/mol): -1811.04744981
Atomization enthalpy at 298.15 K (kcal/mol): -1821.123361823
Atomization free energy at 298.15 K (kcal/mol): -1678.55519955