Molecule SMILES: CC1C(C#C)C11COC1
Rotational constants A, B, C (GHz): 2.46352, 1.29194, 1.08403
Dipole moment mu (Debye): 1.7703
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1202.0402
Zero-point vibrational energy (Hartree): 0.157229
Internal energy at 0 K (Hartree): -385.82041
Internal energy at 298.15 K (Hartree): -385.811194
Enthalpy at 298.15 K (Hartree): -385.81025
Free energy at 298.15 K (Hartree): -385.85445
Heat capacity at 298.15 K (cal/mol K): 34.107
Atomization energy at 0 K (kcal/mol): -1869.302247825
Atomization energy at 298.15 K (kcal/mol): -1880.4066470891
Atomization enthalpy at 298.15 K (kcal/mol): -1891.075555107
Atomization free energy at 298.15 K (kcal/mol): -1741.4077560081