Molecule SMILES: C#CC1CCOC11CC1
Rotational constants A, B, C (GHz): 2.37285, 1.64699, 1.1091
Dipole moment mu (Debye): 1.0987
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1123.0612
Zero-point vibrational energy (Hartree): 0.158777
Internal energy at 0 K (Hartree): -385.846158
Internal energy at 298.15 K (Hartree): -385.837558
Enthalpy at 298.15 K (Hartree): -385.836613
Free energy at 298.15 K (Hartree): -385.879787
Heat capacity at 298.15 K (cal/mol K): 32.857
Atomization energy at 0 K (kcal/mol): -1885.4593495571
Atomization energy at 298.15 K (kcal/mol): -1896.9502943651
Atomization enthalpy at 298.15 K (kcal/mol): -1907.618574874
Atomization free energy at 298.15 K (kcal/mol): -1757.3069515411