Molecule SMILES: C#CC1COC1C#N
Rotational constants A, B, C (GHz): 2.59494, 2.19732, 1.33078
Dipole moment mu (Debye): 4.0229
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2824
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 882.8165
Zero-point vibrational energy (Hartree): 0.094491
Internal energy at 0 K (Hartree): -361.409113
Internal energy at 298.15 K (Hartree): -361.401576
Enthalpy at 298.15 K (Hartree): -361.400632
Free energy at 298.15 K (Hartree): -361.441523
Heat capacity at 298.15 K (cal/mol K): 26.588
Atomization energy at 0 K (kcal/mol): -1367.138798084
Atomization energy at 298.15 K (kcal/mol): -1373.964213477
Atomization enthalpy at 298.15 K (kcal/mol): -1381.075772974
Atomization free energy at 298.15 K (kcal/mol): -1280.4678825131