Molecule SMILES: C#CC1OC2CCC1C2
Rotational constants A, B, C (GHz): 3.07774, 1.46319, 1.37109
Dipole moment mu (Debye): 1.7492
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1027.0036
Zero-point vibrational energy (Hartree): 0.161195
Internal energy at 0 K (Hartree): -385.868585
Internal energy at 298.15 K (Hartree): -385.861141
Enthalpy at 298.15 K (Hartree): -385.860196
Free energy at 298.15 K (Hartree): -385.900333
Heat capacity at 298.15 K (cal/mol K): 30.342
Atomization energy at 0 K (kcal/mol): -1899.5324939
Atomization energy at 298.15 K (kcal/mol): -1911.748839112
Atomization enthalpy at 298.15 K (kcal/mol): -1922.417119621
Atomization free energy at 298.15 K (kcal/mol): -1770.199751455