Molecule SMILES: CC#CC1OC1CC#N
Rotational constants A, B, C (GHz): 3.26643, 0.77787, 0.66885
Dipole moment mu (Debye): 5.5249
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1647.8048
Zero-point vibrational energy (Hartree): 0.121859
Internal energy at 0 K (Hartree): -400.716657
Internal energy at 298.15 K (Hartree): -400.706989
Enthalpy at 298.15 K (Hartree): -400.706044
Free energy at 298.15 K (Hartree): -400.753263
Heat capacity at 298.15 K (cal/mol K): 32.67
Atomization energy at 0 K (kcal/mol): -1655.9347551181
Atomization energy at 298.15 K (kcal/mol): -1664.0892345731
Atomization enthalpy at 298.15 K (kcal/mol): -1672.978527067
Atomization free energy at 298.15 K (kcal/mol): -1549.398787134