Molecule SMILES: C#CC1OCC11CCO1
Rotational constants A, B, C (GHz): 2.51384, 1.49655, 1.11083
Dipole moment mu (Debye): 2.5033
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1112.1635
Zero-point vibrational energy (Hartree): 0.134333
Internal energy at 0 K (Hartree): -421.746791
Internal energy at 298.15 K (Hartree): -421.738404
Enthalpy at 298.15 K (Hartree): -421.73746
Free energy at 298.15 K (Hartree): -421.780431
Heat capacity at 298.15 K (cal/mol K): 30.924
Atomization energy at 0 K (kcal/mol): -1686.772429905
Atomization energy at 298.15 K (kcal/mol): -1696.619301133
Atomization enthalpy at 298.15 K (kcal/mol): -1706.102217141
Atomization free energy at 298.15 K (kcal/mol): -1571.7418725881