Molecule SMILES: C#CC1(COC1)CC#N
Rotational constants A, B, C (GHz): 2.19629, 1.41891, 1.03755
Dipole moment mu (Debye): 3.2506
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1161.1786
Zero-point vibrational energy (Hartree): 0.12276
Internal energy at 0 K (Hartree): -400.700814
Internal energy at 298.15 K (Hartree): -400.691992
Enthalpy at 298.15 K (Hartree): -400.691048
Free energy at 298.15 K (Hartree): -400.734825
Heat capacity at 298.15 K (cal/mol K): 31.768
Atomization energy at 0 K (kcal/mol): -1645.993130031
Atomization energy at 298.15 K (kcal/mol): -1654.6784821001
Atomization enthalpy at 298.15 K (kcal/mol): -1663.568402103
Atomization free energy at 298.15 K (kcal/mol): -1537.8287761921