Molecule SMILES: C#CC1OCC2CCC12
Rotational constants A, B, C (GHz): 2.95607, 1.46106, 1.14424
Dipole moment mu (Debye): 1.6931
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1106.2791
Zero-point vibrational energy (Hartree): 0.15998
Internal energy at 0 K (Hartree): -385.847518
Internal energy at 298.15 K (Hartree): -385.8395
Enthalpy at 298.15 K (Hartree): -385.838556
Free energy at 298.15 K (Hartree): -385.880618
Heat capacity at 298.15 K (cal/mol K): 31.089
Atomization energy at 0 K (kcal/mol): -1886.312761797
Atomization energy at 298.15 K (kcal/mol): -1898.168916843
Atomization enthalpy at 298.15 K (kcal/mol): -1908.837824861
Atomization free energy at 298.15 K (kcal/mol): -1757.82841152