Molecule SMILES: C#CC1(CCCC1)O
Rotational constants A, B, C (GHz): 3.79535, 1.50305, 1.47137
Dipole moment mu (Debye): 1.1037
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 954.1421
Zero-point vibrational energy (Hartree): 0.153374
Internal energy at 0 K (Hartree): -347.784939
Internal energy at 298.15 K (Hartree): -347.776699
Enthalpy at 298.15 K (Hartree): -347.775755
Free energy at 298.15 K (Hartree): -347.817812
Heat capacity at 298.15 K (cal/mol K): 31.362
Atomization energy at 0 K (kcal/mol): -1750.891927034
Atomization energy at 298.15 K (kcal/mol): -1761.719594829
Atomization enthalpy at 298.15 K (kcal/mol): -1771.796134351
Atomization free energy at 298.15 K (kcal/mol): -1631.3922506191