Molecule SMILES: CC1(CCC2OC12)C#C
Rotational constants A, B, C (GHz): 2.5583, 1.49554, 1.31841
Dipole moment mu (Debye): 1.2922
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1067.3044
Zero-point vibrational energy (Hartree): 0.158563
Internal energy at 0 K (Hartree): -385.856451
Internal energy at 298.15 K (Hartree): -385.847981
Enthalpy at 298.15 K (Hartree): -385.847037
Free energy at 298.15 K (Hartree): -385.889073
Heat capacity at 298.15 K (cal/mol K): 33.285
Atomization energy at 0 K (kcal/mol): -1891.918299694
Atomization energy at 298.15 K (kcal/mol): -1903.4908206721
Atomization enthalpy at 298.15 K (kcal/mol): -1914.15972869
Atomization free energy at 298.15 K (kcal/mol): -1763.1340001151