Molecule SMILES: CC1(CO1)C#CC#N
Rotational constants A, B, C (GHz): 5.95149, 0.93683, 0.8599
Dipole moment mu (Debye): 4.8184
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1267.881
Zero-point vibrational energy (Hartree): 0.093895
Internal energy at 0 K (Hartree): -361.427874
Internal energy at 298.15 K (Hartree): -361.419953
Enthalpy at 298.15 K (Hartree): -361.419009
Free energy at 298.15 K (Hartree): -361.460574
Heat capacity at 298.15 K (cal/mol K): 27.763
Atomization energy at 0 K (kcal/mol): -1378.911494433
Atomization energy at 298.15 K (kcal/mol): -1385.49594637
Atomization enthalpy at 298.15 K (kcal/mol): -1392.607505867
Atomization free energy at 298.15 K (kcal/mol): -1292.422556472