Molecule SMILES: OC12C=CCC1C2C#C
Rotational constants A, B, C (GHz): 2.34129, 1.65468, 1.31777
Dipole moment mu (Debye): 0.6523
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1027.7679
Zero-point vibrational energy (Hartree): 0.134823
Internal energy at 0 K (Hartree): -384.647422
Internal energy at 298.15 K (Hartree): -384.639258
Enthalpy at 298.15 K (Hartree): -384.638314
Free energy at 298.15 K (Hartree): -384.679667
Heat capacity at 298.15 K (cal/mol K): 32.277
Atomization energy at 0 K (kcal/mol): -1761.0933408471
Atomization energy at 298.15 K (kcal/mol): -1771.0807740911
Atomization enthalpy at 298.15 K (kcal/mol): -1780.563690099
Atomization free energy at 298.15 K (kcal/mol): -1645.4434321471