Molecule SMILES: OC1C2C3CC2(C#C)C13
Rotational constants A, B, C (GHz): 3.11136, 1.41981, 1.11303
Dipole moment mu (Debye): 1.1126
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1091.6509
Zero-point vibrational energy (Hartree): 0.135096
Internal energy at 0 K (Hartree): -384.577064
Internal energy at 298.15 K (Hartree): -384.569333
Enthalpy at 298.15 K (Hartree): -384.568389
Free energy at 298.15 K (Hartree): -384.609009
Heat capacity at 298.15 K (cal/mol K): 30.842
Atomization energy at 0 K (kcal/mol): -1716.9430626251
Atomization energy at 298.15 K (kcal/mol): -1727.2022072661
Atomization enthalpy at 298.15 K (kcal/mol): -1736.685123274
Atomization free energy at 298.15 K (kcal/mol): -1601.1049012251