Molecule SMILES: CC#CC1OC1C#N
Rotational constants A, B, C (GHz): 3.29787, 1.32513, 1.00664
Dipole moment mu (Debye): 3.5567
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1126.6236
Zero-point vibrational energy (Hartree): 0.093308
Internal energy at 0 K (Hartree): -361.420896
Internal energy at 298.15 K (Hartree): -361.412525
Enthalpy at 298.15 K (Hartree): -361.411581
Free energy at 298.15 K (Hartree): -361.45633
Heat capacity at 298.15 K (cal/mol K): 27.792
Atomization energy at 0 K (kcal/mol): -1374.5327366311
Atomization energy at 298.15 K (kcal/mol): -1380.8348095181
Atomization enthalpy at 298.15 K (kcal/mol): -1387.946369015
Atomization free energy at 298.15 K (kcal/mol): -1289.759408276