Molecule SMILES: C#CC1C2COC12C#N
Rotational constants A, B, C (GHz): 2.9659, 1.3327, 1.11446
Dipole moment mu (Debye): 4.4217
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1081.3703
Zero-point vibrational energy (Hartree): 0.099667
Internal energy at 0 K (Hartree): -399.473885
Internal energy at 298.15 K (Hartree): -399.466021
Enthalpy at 298.15 K (Hartree): -399.465077
Free energy at 298.15 K (Hartree): -399.506395
Heat capacity at 298.15 K (cal/mol K): 29.29
Atomization energy at 0 K (kcal/mol): -1503.9357600841
Atomization energy at 298.15 K (kcal/mol): -1511.4451602871
Atomization enthalpy at 298.15 K (kcal/mol): -1519.14908828
Atomization free energy at 298.15 K (kcal/mol): -1408.2004770081