Molecule SMILES: C#CCC1(CCCC1)O
Rotational constants A, B, C (GHz): 3.47523, 1.05489, 0.99309
Dipole moment mu (Debye): 1.0666
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1294.0394
Zero-point vibrational energy (Hartree): 0.181971
Internal energy at 0 K (Hartree): -387.078176
Internal energy at 298.15 K (Hartree): -387.068855
Enthalpy at 298.15 K (Hartree): -387.067911
Free energy at 298.15 K (Hartree): -387.112442
Heat capacity at 298.15 K (cal/mol K): 35.961
Atomization energy at 0 K (kcal/mol): -2030.710112805
Atomization energy at 298.15 K (kcal/mol): -2043.525729112
Atomization enthalpy at 298.15 K (kcal/mol): -2055.38062914
Atomization free energy at 298.15 K (kcal/mol): -1889.5864762501