Molecule SMILES: CC1COC1C#CC#N
Rotational constants A, B, C (GHz): 3.72671, 0.80547, 0.71395
Dipole moment mu (Debye): 5.2899
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1540.1617
Zero-point vibrational energy (Hartree): 0.123584
Internal energy at 0 K (Hartree): -400.714488
Internal energy at 298.15 K (Hartree): -400.70556
Enthalpy at 298.15 K (Hartree): -400.704616
Free energy at 298.15 K (Hartree): -400.749524
Heat capacity at 298.15 K (cal/mol K): 31.152
Atomization energy at 0 K (kcal/mol): -1654.5736880971
Atomization energy at 298.15 K (kcal/mol): -1663.192524212
Atomization enthalpy at 298.15 K (kcal/mol): -1672.082444215
Atomization free energy at 298.15 K (kcal/mol): -1547.052530983