Molecule SMILES: C#CC#CCC1(CC1)O
Rotational constants A, B, C (GHz): 4.64361, 0.68753, 0.67525
Dipole moment mu (Debye): 0.9364
Isotropic polarizability alpha (Bohr^3): 90.44
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1684.6418
Zero-point vibrational energy (Hartree): 0.133005
Internal energy at 0 K (Hartree): -384.620503
Internal energy at 298.15 K (Hartree): -384.611082
Enthalpy at 298.15 K (Hartree): -384.610138
Free energy at 298.15 K (Hartree): -384.65513
Heat capacity at 298.15 K (cal/mol K): 35.184
Atomization energy at 0 K (kcal/mol): -1744.201426076
Atomization energy at 298.15 K (kcal/mol): -1753.400080507
Atomization enthalpy at 298.15 K (kcal/mol): -1762.882996515
Atomization free energy at 298.15 K (kcal/mol): -1630.0462438141