Molecule SMILES: OC1(CC(C1)C#C)C#N
Rotational constants A, B, C (GHz): 3.5527, 0.97798, 0.87456
Dipole moment mu (Debye): 3.0503
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1310.2155
Zero-point vibrational energy (Hartree): 0.122408
Internal energy at 0 K (Hartree): -400.712336
Internal energy at 298.15 K (Hartree): -400.703502
Enthalpy at 298.15 K (Hartree): -400.702557
Free energy at 298.15 K (Hartree): -400.745946
Heat capacity at 298.15 K (cal/mol K): 33.094
Atomization energy at 0 K (kcal/mol): -1653.2232887291
Atomization energy at 298.15 K (kcal/mol): -1661.9011106901
Atomization enthalpy at 298.15 K (kcal/mol): -1670.790403184
Atomization free energy at 298.15 K (kcal/mol): -1544.8073037811