Molecule SMILES: CC1(OC1C#C)C#N
Rotational constants A, B, C (GHz): 4.73142, 1.32083, 1.22134
Dipole moment mu (Debye): 3.9593
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 975.9101
Zero-point vibrational energy (Hartree): 0.092545
Internal energy at 0 K (Hartree): -361.41715
Internal energy at 298.15 K (Hartree): -361.409091
Enthalpy at 298.15 K (Hartree): -361.408147
Free energy at 298.15 K (Hartree): -361.449465
Heat capacity at 298.15 K (cal/mol K): 28.791
Atomization energy at 0 K (kcal/mol): -1372.182087917
Atomization energy at 298.15 K (kcal/mol): -1378.679943612
Atomization enthalpy at 298.15 K (kcal/mol): -1385.791503109
Atomization free energy at 298.15 K (kcal/mol): -1285.451558991