Molecule SMILES: CC1(CC11COC1)C#C
Rotational constants A, B, C (GHz): 2.59827, 1.33007, 1.09012
Dipole moment mu (Debye): 1.7359
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1180.0081
Zero-point vibrational energy (Hartree): 0.157046
Internal energy at 0 K (Hartree): -385.820287
Internal energy at 298.15 K (Hartree): -385.811135
Enthalpy at 298.15 K (Hartree): -385.810191
Free energy at 298.15 K (Hartree): -385.854018
Heat capacity at 298.15 K (cal/mol K): 34.422
Atomization energy at 0 K (kcal/mol): -1869.2250642181
Atomization energy at 298.15 K (kcal/mol): -1880.369624058
Atomization enthalpy at 298.15 K (kcal/mol): -1891.038532076
Atomization free energy at 298.15 K (kcal/mol): -1741.1366721201