Molecule SMILES: CC1(COC1)C#CC#N
Rotational constants A, B, C (GHz): 4.0893, 0.75795, 0.70814
Dipole moment mu (Debye): 4.1119
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1562.4432
Zero-point vibrational energy (Hartree): 0.123463
Internal energy at 0 K (Hartree): -400.714935
Internal energy at 298.15 K (Hartree): -400.706029
Enthalpy at 298.15 K (Hartree): -400.705085
Free energy at 298.15 K (Hartree): -400.749378
Heat capacity at 298.15 K (cal/mol K): 31.494
Atomization energy at 0 K (kcal/mol): -1654.8541846201
Atomization energy at 298.15 K (kcal/mol): -1663.486825933
Atomization enthalpy at 298.15 K (kcal/mol): -1672.376745936
Atomization free energy at 298.15 K (kcal/mol): -1546.960914669