Molecule SMILES: OC1(CC#C)CC1C#N
Rotational constants A, B, C (GHz): 4.8464, 0.88341, 0.84237
Dipole moment mu (Debye): 5.3318
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1347.8339
Zero-point vibrational energy (Hartree): 0.121726
Internal energy at 0 K (Hartree): -400.711488
Internal energy at 298.15 K (Hartree): -400.702295
Enthalpy at 298.15 K (Hartree): -400.701351
Free energy at 298.15 K (Hartree): -400.7456
Heat capacity at 298.15 K (cal/mol K): 33.802
Atomization energy at 0 K (kcal/mol): -1652.691161097
Atomization energy at 298.15 K (kcal/mol): -1661.1437073271
Atomization enthalpy at 298.15 K (kcal/mol): -1670.03362733
Atomization free energy at 298.15 K (kcal/mol): -1544.5901856671