Molecule SMILES: OC1C2C3C(C#C)C2C13
Rotational constants A, B, C (GHz): 5.1255, 1.04334, 0.99702
Dipole moment mu (Debye): 0.9902
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1195.2995
Zero-point vibrational energy (Hartree): 0.135238
Internal energy at 0 K (Hartree): -384.572717
Internal energy at 298.15 K (Hartree): -384.565077
Enthalpy at 298.15 K (Hartree): -384.564133
Free energy at 298.15 K (Hartree): -384.604673
Heat capacity at 298.15 K (cal/mol K): 30.39
Atomization energy at 0 K (kcal/mol): -1714.2152810021
Atomization energy at 298.15 K (kcal/mol): -1724.531528962
Atomization enthalpy at 298.15 K (kcal/mol): -1734.01444497
Atomization free energy at 298.15 K (kcal/mol): -1598.384022201