Molecule SMILES: C#CC1CC11CN=CO1
Rotational constants A, B, C (GHz): 3.47332, 1.24198, 1.06361
Dipole moment mu (Debye): 1.4895
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1127.2075
Zero-point vibrational energy (Hartree): 0.12393
Internal energy at 0 K (Hartree): -400.71194
Internal energy at 298.15 K (Hartree): -400.704059
Enthalpy at 298.15 K (Hartree): -400.703115
Free energy at 298.15 K (Hartree): -400.744626
Heat capacity at 298.15 K (cal/mol K): 29.932
Atomization energy at 0 K (kcal/mol): -1652.9747951651
Atomization energy at 298.15 K (kcal/mol): -1662.250633203
Atomization enthalpy at 298.15 K (kcal/mol): -1671.140553206
Atomization free energy at 298.15 K (kcal/mol): -1543.9789919011