Molecule SMILES: C#CCCC1(CCC1)O
Rotational constants A, B, C (GHz): 3.36948, 0.83684, 0.77386
Dipole moment mu (Debye): 1.0846
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1548.5568
Zero-point vibrational energy (Hartree): 0.180296
Internal energy at 0 K (Hartree): -387.048294
Internal energy at 298.15 K (Hartree): -387.038399
Enthalpy at 298.15 K (Hartree): -387.037455
Free energy at 298.15 K (Hartree): -387.083305
Heat capacity at 298.15 K (cal/mol K): 37.24
Atomization energy at 0 K (kcal/mol): -2011.958888867
Atomization energy at 298.15 K (kcal/mol): -2024.4143150081
Atomization enthalpy at 298.15 K (kcal/mol): -2036.269215036
Atomization free energy at 298.15 K (kcal/mol): -1871.3027465171