Molecule SMILES: C#CC1(CC1)CCO
Rotational constants A, B, C (GHz): 2.91297, 1.38038, 1.05642
Dipole moment mu (Debye): 1.1132
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1142.9584
Zero-point vibrational energy (Hartree): 0.151696
Internal energy at 0 K (Hartree): -347.75242
Internal energy at 298.15 K (Hartree): -347.743397
Enthalpy at 298.15 K (Hartree): -347.742453
Free energy at 298.15 K (Hartree): -347.786101
Heat capacity at 298.15 K (cal/mol K): 33.131
Atomization energy at 0 K (kcal/mol): -1730.485961863
Atomization energy at 298.15 K (kcal/mol): -1740.8222901111
Atomization enthalpy at 298.15 K (kcal/mol): -1750.898829633
Atomization free energy at 298.15 K (kcal/mol): -1611.49331272